4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile

C29H31N5 — CID 162735903

IUPAC4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile
SMILESCN(C)C1CCN(Cc2ccc(-c3ccc4nc(-c5ccc(C#N)cc5)n(C)c4c3)cc2)CC1
InChIInChI=1S/C29H31N5/c1-32(2)26-14-16-34(17-15-26)20-22-6-8-23(9-7-22)25-12-13-27-28(18-25)33(3)29(31-27)24-10-4-21(19-30)5-11-24/h4-13,18,26H,14-17,20H2,1-3H3
InChIKeyWGBYQBBDOJOMBH-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.30
Rot. Bonds5

About 4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile

4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile (PubChem CID 162735903) has the molecular formula C29H31N5 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile
PubChem CID162735903
Molecular FormulaC29H31N5
Molecular Weight449.60 g/mol
Exact Mass449.26
IUPAC Name4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile
SMILESCN(C)C1CCN(Cc2ccc(-c3ccc4nc(-c5ccc(C#N)cc5)n(C)c4c3)cc2)CC1
InChIInChI=1S/C29H31N5/c1-32(2)26-14-16-34(17-15-26)20-22-6-8-23(9-7-22)25-12-13-27-28(18-25)33(3)29(31-27)24-10-4-21(19-30)5-11-24/h4-13,18,26H,14-17,20H2,1-3H3
InChIKeyWGBYQBBDOJOMBH-UHFFFAOYSA-N
XLogP5.30
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-1-[[4-(3-methyl-2-phenylbenzimidazol-5-yl)phenyl]methyl]piperidin-4-amine
CID 162735853
4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
CID 118001381
2-(4-fluorophenyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712543
N,N-dimethyl-1-[[4-(2-methylpyrimidin-5-yl)phenyl]methyl]pyrrolidin-3-amine
CID 11695061
4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]benzonitrile
CID 134083964
4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 131640622
2-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbenzimidazole-5-carbonitrile
CID 104712778
N-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
CID 97074208
4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile
CID 166200126
4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile
CID 171335414
4-[6-[2-(2-methylpiperidin-1-yl)ethyl]naphthalen-2-yl]benzonitrile
CID 57418062
2-(cyclopropylmethyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712508

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile?
The IUPAC name of 4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile (CID 162735903) is 4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile?
The canonical SMILES for 4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile is CN(C)C1CCN(Cc2ccc(-c3ccc4nc(-c5ccc(C#N)cc5)n(C)c4c3)cc2)CC1.
What is the InChIKey of 4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile?
The InChIKey is WGBYQBBDOJOMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5/c1-32(2)26-14-16-34(17-15-26)20-22-6-8-23(9-7-22)25-12-13-27-28(18-25)33(3)29(31-27)24-10-4-21(19-30)5-11-24/h4-13,18,26H,14-17,20H2,1-3H3.
What are the key properties of 4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile?
4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile has a molecular weight of 449.60 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile is sourced from PubChem (CID 162735903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).