1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile

C17H21N3 — CID 114754152

IUPAC1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile
SMILESCCCCCCc1nc2cc(C#N)ccc2n1C1CC1
InChIInChI=1S/C17H21N3/c1-2-3-4-5-6-17-19-15-11-13(12-18)7-10-16(15)20(17)14-8-9-14/h7,10-11,14H,2-6,8-9H2,1H3
InChIKeyUYSZKJWQMZWRIU-UHFFFAOYSA-N
MW267.38 g/mol
LogP4.37
Rot. Bonds6

About 1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile

1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile (PubChem CID 114754152) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile
PubChem CID114754152
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile
SMILESCCCCCCc1nc2cc(C#N)ccc2n1C1CC1
InChIInChI=1S/C17H21N3/c1-2-3-4-5-6-17-19-15-11-13(12-18)7-10-16(15)20(17)14-8-9-14/h7,10-11,14H,2-6,8-9H2,1H3
InChIKeyUYSZKJWQMZWRIU-UHFFFAOYSA-N
XLogP4.37
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 54.37
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

(1-cyclopropyl-2-pentylbenzimidazol-5-yl)methanamine
CID 65037611
1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile
CID 107941812
2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 114754151
1-cyclopropyl-2-[(2-methylpropan-2-yl)oxymethyl]benzimidazole-5-carbonitrile
CID 115950372
2-butyl-1-ethylbenzimidazole-5-carbonitrile
CID 65040583
1-cyclopropyl-2-methylbenzimidazole-5-carbonitrile
CID 28693642
2-(2-chloroethyl)-3-cyclopentylbenzimidazole-5-carbonitrile
CID 104715274
6-(5-chloro-1-cyclopropylbenzimidazol-2-yl)hexan-1-amine
CID 60783944
2-(3-chloropropyl)-1-cyclopropyl-5-methylbenzimidazole
CID 60783894
5-chloro-2-(4-chlorobutyl)-1-cyclopropylbenzimidazole
CID 54919972
1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile
CID 66263871
2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile
CID 174698681

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile?
The IUPAC name of 1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile (CID 114754152) is 1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile?
The canonical SMILES for 1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile is CCCCCCc1nc2cc(C#N)ccc2n1C1CC1.
What is the InChIKey of 1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile?
The InChIKey is UYSZKJWQMZWRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-2-3-4-5-6-17-19-15-11-13(12-18)7-10-16(15)20(17)14-8-9-14/h7,10-11,14H,2-6,8-9H2,1H3.
What are the key properties of 1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile?
1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile has a molecular weight of 267.38 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 114754152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).