5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile

C27H24N4 — CID 19792198

IUPAC5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile
SMILESCCCCc1nc2cccc(CC#N)c2n1Cc1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C27H24N4/c1-2-3-12-26-30-25-11-7-10-22(15-16-28)27(25)31(26)19-20-13-14-24(23(17-20)18-29)21-8-5-4-6-9-21/h4-11,13-14,17H,2-3,12,15,19H2,1H3
InChIKeyNZXSUMPYXHPHCW-UHFFFAOYSA-N
MW404.52 g/mol
LogP6.03
Rot. Bonds7

About 5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile

5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile (PubChem CID 19792198) has the molecular formula C27H24N4 and a molecular weight of 404.52 g/mol. Its IUPAC name is 5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile.

Molecular Properties

Compound Name5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile
PubChem CID19792198
Molecular FormulaC27H24N4
Molecular Weight404.52 g/mol
Exact Mass404.20
IUPAC Name5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile
SMILESCCCCc1nc2cccc(CC#N)c2n1Cc1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C27H24N4/c1-2-3-12-26-30-25-11-7-10-22(15-16-28)27(25)31(26)19-20-13-14-24(23(17-20)18-29)21-8-5-4-6-9-21/h4-11,13-14,17H,2-3,12,15,19H2,1H3
InChIKeyNZXSUMPYXHPHCW-UHFFFAOYSA-N
XLogP6.03
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19792172
5-[(2-butylimidazo[4,5-c]pyridin-3-yl)methyl]-2-phenylbenzonitrile
CID 67941598
5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile
CID 174319947
2-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10385241
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
CID 10348085
2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile
CID 19349852
2-[4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 67943935
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]-N,N-diphenylacetamide
CID 10099966
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetic acid
CID 11743965
2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10413651
2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid
CID 142633081
2-[4-[(2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 67943643

Frequently Asked Questions

What is the IUPAC name of 5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile?
The IUPAC name of 5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile (CID 19792198) is 5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile.
What is the SMILES notation for 5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile?
The canonical SMILES for 5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile is CCCCc1nc2cccc(CC#N)c2n1Cc1ccc(-c2ccccc2)c(C#N)c1.
What is the InChIKey of 5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile?
The InChIKey is NZXSUMPYXHPHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4/c1-2-3-12-26-30-25-11-7-10-22(15-16-28)27(25)31(26)19-20-13-14-24(23(17-20)18-29)21-8-5-4-6-9-21/h4-11,13-14,17H,2-3,12,15,19H2,1H3.
What are the key properties of 5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile?
5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile has a molecular weight of 404.52 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile is sourced from PubChem (CID 19792198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).