4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile

C20H21N5O — CID 154696767

IUPAC4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(N3CC[C@](O)(CN)C3)nc3ccccc32)cc1
InChIInChI=1S/C20H21N5O/c21-11-15-5-7-16(8-6-15)12-25-18-4-2-1-3-17(18)23-19(25)24-10-9-20(26,13-22)14-24/h1-8,26H,9-10,12-14,22H2/t20-/m0/s1
InChIKeySGABPLHVORBPFJ-FQEVSTJZSA-N
MW347.42 g/mol
LogP1.86
Rot. Bonds4

About 4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile

4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile (PubChem CID 154696767) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
PubChem CID154696767
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(N3CC[C@](O)(CN)C3)nc3ccccc32)cc1
InChIInChI=1S/C20H21N5O/c21-11-15-5-7-16(8-6-15)12-25-18-4-2-1-3-17(18)23-19(25)24-10-9-20(26,13-22)14-24/h1-8,26H,9-10,12-14,22H2/t20-/m0/s1
InChIKeySGABPLHVORBPFJ-FQEVSTJZSA-N
XLogP1.86
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile
CID 155143042
4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
CID 97169609
(3S)-3-amino-1-[1-[(5-cyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidine-3-carboxamide
CID 154635625
6-[[2-[(3S)-3-amino-3-methylpiperidin-1-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 150729815
4-[[2-(2-phenylethyl)benzimidazol-1-yl]methyl]benzonitrile
CID 39148178
4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]benzonitrile
CID 134083964
4-[[2-(propylamino)benzimidazol-1-yl]methyl]benzonitrile
CID 82359745
4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39151464
tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 71632313
1-[(4-chlorophenyl)methyl]-2-(1,5-diazocan-1-yl)benzimidazole
CID 19957526
N-(1-benzylbenzimidazol-2-yl)-4-cyanobenzamide
CID 35279688
2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid
CID 135354759

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile (CID 154696767) is 4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2c(N3CC[C@](O)(CN)C3)nc3ccccc32)cc1.
What is the InChIKey of 4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile?
The InChIKey is SGABPLHVORBPFJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N5O/c21-11-15-5-7-16(8-6-15)12-25-18-4-2-1-3-17(18)23-19(25)24-10-9-20(26,13-22)14-24/h1-8,26H,9-10,12-14,22H2/t20-/m0/s1.
What are the key properties of 4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile?
4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile has a molecular weight of 347.42 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 154696767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).