3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile

C18H20N4O — CID 56744202

IUPAC3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCCC2CCn2ccnc2)c1
InChIInChI=1S/C18H20N4O/c19-13-15-4-3-5-16(12-15)18(23)22-9-2-1-6-17(22)7-10-21-11-8-20-14-21/h3-5,8,11-12,14,17H,1-2,6-7,9-10H2
InChIKeyCBUBUKMMTWGZEX-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.84
Rot. Bonds4

About 3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile

3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile (PubChem CID 56744202) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile
PubChem CID56744202
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCCC2CCn2ccnc2)c1
InChIInChI=1S/C18H20N4O/c19-13-15-4-3-5-16(12-15)18(23)22-9-2-1-6-17(22)7-10-21-11-8-20-14-21/h3-5,8,11-12,14,17H,1-2,6-7,9-10H2
InChIKeyCBUBUKMMTWGZEX-UHFFFAOYSA-N
XLogP2.84
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3-dimethylquinoxalin-6-yl)-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone
CID 70714193
(4-ethoxyphenyl)-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone
CID 96573519
[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 50979410
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
3-[(2R)-2-phenacylpyrrolidine-1-carbonyl]benzonitrile
CID 97041924
(2-ethyl-5-methylpyrazol-3-yl)-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone
CID 95204610
[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 99990711
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
3-(2-formylpyrrolidine-1-carbonyl)benzonitrile
CID 146357937
1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 96571230
[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
CID 138810233
[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 95136458

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile (CID 56744202) is 3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCCCC2CCn2ccnc2)c1.
What is the InChIKey of 3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile?
The InChIKey is CBUBUKMMTWGZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c19-13-15-4-3-5-16(12-15)18(23)22-9-2-1-6-17(22)7-10-21-11-8-20-14-21/h3-5,8,11-12,14,17H,1-2,6-7,9-10H2.
What are the key properties of 3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile?
3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile has a molecular weight of 308.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 56744202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).