4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile

C21H20N4O — CID 97112186

IUPAC4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C21H20N4O/c22-13-15-7-9-17(10-8-15)21(26)25-11-3-4-16(14-25)12-20-23-18-5-1-2-6-19(18)24-20/h1-2,5-10,16H,3-4,11-12,14H2,(H,23,24)/t16-/m1/s1
InChIKeyQOUURVXDQINOKI-MRXNPFEDSA-N
MW344.42 g/mol
LogP3.53
Rot. Bonds3

About 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile

4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile (PubChem CID 97112186) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile
PubChem CID97112186
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C21H20N4O/c22-13-15-7-9-17(10-8-15)21(26)25-11-3-4-16(14-25)12-20-23-18-5-1-2-6-19(18)24-20/h1-2,5-10,16H,3-4,11-12,14H2,(H,23,24)/t16-/m1/s1
InChIKeyQOUURVXDQINOKI-MRXNPFEDSA-N
XLogP3.53
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)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

1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone
CID 97126619
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone
CID 97150529
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 95227399
5-[3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 91771611
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 97145071
4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile
CID 44783370
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 96580580
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 95219183
[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone
CID 70781186
[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 70720168
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 97131598
4-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzonitrile
CID 90641233

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile (CID 97112186) is 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)cc1.
What is the InChIKey of 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile?
The InChIKey is QOUURVXDQINOKI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20N4O/c22-13-15-7-9-17(10-8-15)21(26)25-11-3-4-16(14-25)12-20-23-18-5-1-2-6-19(18)24-20/h1-2,5-10,16H,3-4,11-12,14H2,(H,23,24)/t16-/m1/s1.
What are the key properties of 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile?
4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile has a molecular weight of 344.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 97112186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).