ChemFOnt: Showing chemical card for 1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea (CFc000238980)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:13:40 UTC

Chemfont ID

CFc000238980

Molecule Identification

Common Name

1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea

Definition

N'-(1-acetylpiperidin-4-yl)-N-(adamantan-1-yl)carbamimidic acid belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine. Based on a literature review very few articles have been published on N'-(1-acetylpiperidin-4-yl)-N-(adamantan-1-yl)carbamimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N'-(1-acetylpiperidin-4-yl)-N-(adamantan-1-yl)carbamimidate	Generator
1-(1-Acetyl-piperidine-4-yl)-3-adamantan-1-yl-urea	MeSH

Chemical Formula

C₁₈H₂₉N₃O₂

Average Molecular Weight

319.449

Monoisotopic Molecular Weight

319.225977186

IUPAC Name

3-(1-acetylpiperidin-4-yl)-1-(adamantan-1-yl)urea

Traditional Name

3-(1-acetylpiperidin-4-yl)-1-(adamantan-1-yl)urea

CAS Registry Number

Not Available

SMILES

CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2

InChI Identifier

InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)

InChI Key

HUDQLWBKJOMXSZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

N-acylpiperidines

Direct Parent

N-acylpiperidines

Alternative Parents

Substituents

N-acyl-piperidine
Acetamide
Tertiary carboxylic acid amide
Urea
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.15 g/L	ALOGPS
logP	1.84	ALOGPS
logP	0.43	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	15.08	ChemAxon
pKa (Strongest Basic)	0.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.28 m³·mol⁻¹	ChemAxon
Polarizability	36.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0259461

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10173264

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea (CFc000238980)

MOL for CFc000238980 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

3D MOL for CFc000238980 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

3D SDF for CFc000238980 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

3D-SDF for CFc000238980 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

PDB for CFc000238980 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

3D PDB for CFc000238980 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

SMILES for CFc000238980 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

INCHI for CFc000238980 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

Structure for CFc000238980 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)

3D Structure for CFc000238980 (1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea)