ChemFOnt: Showing chemical card for 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid (CFc000232457)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:39 UTC

Chemfont ID

CFc000232457

Molecule Identification

Common Name

2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid

Definition

2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid, also known as 4-(4-(4-(aminoiminomethyl)phenyl)-1-piperazinyl)-piperidineacetic acid, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate	Generator
4-(4-(4-(Aminoiminomethyl)phenyl)-1-piperazinyl)-piperidineacetic acid	HMDB
4-(4-(4-(Aminoiminomethyl)phenyl)-1-piperazinyl)-piperidineacetic acid hydrochloride trihydrate	HMDB

Chemical Formula

C₁₈H₂₇N₅O₂

Average Molecular Weight

345.447

Monoisotopic Molecular Weight

345.216475129

IUPAC Name

2-{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid

Traditional Name

{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid

CAS Registry Number

Not Available

SMILES

NC(=N)C1=CC=C(C=C1)N1CCN(CC1)C1CCN(CC(O)=O)CC1

InChI Identifier

InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)

InChI Key

QGEGSJUSWLLZLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Alpha-amino acid
Alpha-amino acid or derivatives
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
4-aminopiperidine
N-alkylpiperazine
Monocyclic benzene moiety
Piperidine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Amino acid
Amino acid or derivatives
Carboximidamide
Amidine
Azacycle
Carboxylic acid amidine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Amine
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	0.26	ALOGPS
logP	-1.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	12.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.74 m³·mol⁻¹	ChemAxon
Polarizability	38.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0252929

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

151526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

173614

PDB ID

Not Available

ChEBI ID

92207

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid (CFc000232457)

MOL for CFc000232457 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

3D MOL for CFc000232457 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

3D SDF for CFc000232457 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

3D-SDF for CFc000232457 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

PDB for CFc000232457 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

3D PDB for CFc000232457 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

SMILES for CFc000232457 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

INCHI for CFc000232457 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

Structure for CFc000232457 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)

3D Structure for CFc000232457 (2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid)