4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile

C16H19N3 — CID 82150457

IUPAC4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile
SMILESCc1cc2nc(C3CC3)n(CCCC#N)c2cc1C
InChIInChI=1S/C16H19N3/c1-11-9-14-15(10-12(11)2)19(8-4-3-7-17)16(18-14)13-5-6-13/h9-10,13H,3-6,8H2,1-2H3
InChIKeyGBECDHCDTVIZIA-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.83
Rot. Bonds4

About 4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile

4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile (PubChem CID 82150457) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile
PubChem CID82150457
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile
SMILESCc1cc2nc(C3CC3)n(CCCC#N)c2cc1C
InChIInChI=1S/C16H19N3/c1-11-9-14-15(10-12(11)2)19(8-4-3-7-17)16(18-14)13-5-6-13/h9-10,13H,3-6,8H2,1-2H3
InChIKeyGBECDHCDTVIZIA-UHFFFAOYSA-N
XLogP3.83
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butanenitrile
CID 82150499
3-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)propanethioamide
CID 82149848
3-(2-cyclohexyl-5,6-dimethylbenzimidazol-1-yl)propan-1-ol
CID 82149547
4-[2-(2-cyclohexylethyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
CID 82150472
4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile
CID 82150464
4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
CID 82150475
4-[5,6-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]butanenitrile
CID 82150474
3-(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)propanenitrile
CID 82145106
4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
CID 94757379
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 82145204
3-(2-cyclopropyl-5,6-dimethoxybenzimidazol-1-yl)-2-methylpropanenitrile
CID 82145467
4-(2-cyclopentyl-1-methylbenzimidazol-5-yl)butanenitrile
CID 82501811

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile?
The IUPAC name of 4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile (CID 82150457) is 4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile.
What is the SMILES notation for 4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile?
The canonical SMILES for 4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile is Cc1cc2nc(C3CC3)n(CCCC#N)c2cc1C.
What is the InChIKey of 4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile?
The InChIKey is GBECDHCDTVIZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-11-9-14-15(10-12(11)2)19(8-4-3-7-17)16(18-14)13-5-6-13/h9-10,13H,3-6,8H2,1-2H3.
What are the key properties of 4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile?
4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile has a molecular weight of 253.35 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropyl-5,6-dimethylbenzimidazol-1-yl)butanenitrile is sourced from PubChem (CID 82150457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).