2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile

C17H21N3 — CID 43292077

IUPAC2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(n2cnc3ccccc32)C1
InChIInChI=1S/C17H21N3/c1-2-5-13-8-9-14(11-18)17(10-13)20-12-19-15-6-3-4-7-16(15)20/h3-4,6-7,12-14,17H,2,5,8-10H2,1H3
InChIKeyXVRQHTPAAOITGQ-UHFFFAOYSA-N
MW267.38 g/mol
LogP4.32
Rot. Bonds3

About 2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile

2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile (PubChem CID 43292077) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile
PubChem CID43292077
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(n2cnc3ccccc32)C1
InChIInChI=1S/C17H21N3/c1-2-5-13-8-9-14(11-18)17(10-13)20-12-19-15-6-3-4-7-16(15)20/h3-4,6-7,12-14,17H,2,5,8-10H2,1H3
InChIKeyXVRQHTPAAOITGQ-UHFFFAOYSA-N
XLogP4.32
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile
CID 62951228
4-propyl-2-pyrrolidin-1-ylcyclohexane-1-carbonitrile
CID 43291506
2-piperidin-1-yl-4-propylcyclohexane-1-carbonitrile
CID 43291716
2-(4-cyclopropylpiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile
CID 61441188
2-(2-ethylbenzimidazol-1-yl)-4-methylcyclohexane-1-carbonitrile
CID 63104681
2-hydroxy-4-propylcyclohexane-1-carbonitrile
CID 43292878
1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile
CID 114650893
1-[2-(benzimidazol-1-yl)cyclobutyl]-N-methylmethanamine
CID 81005426
2-[4-(dimethylamino)piperidin-1-yl]-4-propylcyclohexane-1-carbonitrile
CID 43585983
(3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(cyclobutylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172663488
2-[cyclobutylmethyl(methyl)amino]-4-propylcyclohexane-1-carbonitrile
CID 62861497
3-(benzimidazol-1-yl)-N-propylcyclopentan-1-amine
CID 79644048

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile (CID 43292077) is 2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)C(n2cnc3ccccc32)C1.
What is the InChIKey of 2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile?
The InChIKey is XVRQHTPAAOITGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-2-5-13-8-9-14(11-18)17(10-13)20-12-19-15-6-3-4-7-16(15)20/h3-4,6-7,12-14,17H,2,5,8-10H2,1H3.
What are the key properties of 2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile?
2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile has a molecular weight of 267.38 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43292077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).