4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile

C21H22N4O — CID 97169609

IUPAC4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(N3CCC[C@H](CO)C3)nc3ccccc32)cc1
InChIInChI=1S/C21H22N4O/c22-12-16-7-9-17(10-8-16)14-25-20-6-2-1-5-19(20)23-21(25)24-11-3-4-18(13-24)15-26/h1-2,5-10,18,26H,3-4,11,13-15H2/t18-/m0/s1
InChIKeyRBUZIBMXDLTGDD-SFHVURJKSA-N
MW346.43 g/mol
LogP3.16
Rot. Bonds4

About 4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile

4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile (PubChem CID 97169609) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
PubChem CID97169609
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(N3CCC[C@H](CO)C3)nc3ccccc32)cc1
InChIInChI=1S/C21H22N4O/c22-12-16-7-9-17(10-8-16)14-25-20-6-2-1-5-19(20)23-21(25)24-11-3-4-18(13-24)15-26/h1-2,5-10,18,26H,3-4,11,13-15H2/t18-/m0/s1
InChIKeyRBUZIBMXDLTGDD-SFHVURJKSA-N
XLogP3.16
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 71632313
[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methanol
CID 71649983
4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile
CID 155143042
(3S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-ol
CID 97114323
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
(3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619552
4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile
CID 155143026
4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
CID 154696767
(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-ol
CID 97169373
5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 155143074
1-[(4-chlorophenyl)methyl]-2-(1,5-diazocan-1-yl)benzimidazole
CID 19957526
1-[1-[(4-chloro-3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155142908

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile (CID 97169609) is 4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2c(N3CCC[C@H](CO)C3)nc3ccccc32)cc1.
What is the InChIKey of 4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile?
The InChIKey is RBUZIBMXDLTGDD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O/c22-12-16-7-9-17(10-8-16)14-25-20-6-2-1-5-19(20)23-21(25)24-11-3-4-18(13-24)15-26/h1-2,5-10,18,26H,3-4,11,13-15H2/t18-/m0/s1.
What are the key properties of 4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile?
4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile has a molecular weight of 346.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 97169609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).