2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile

C18H17N3 — CID 65040444

IUPAC2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile
SMILESCCCn1c(-c2ccc(C)cc2)nc2cc(C#N)ccc21
InChIInChI=1S/C18H17N3/c1-3-10-21-17-9-6-14(12-19)11-16(17)20-18(21)15-7-4-13(2)5-8-15/h4-9,11H,3,10H2,1-2H3
InChIKeyMYARYBXKDGISTJ-UHFFFAOYSA-N
MW275.36 g/mol
LogP4.29
Rot. Bonds3

About 2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile

2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile (PubChem CID 65040444) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile
PubChem CID65040444
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile
SMILESCCCn1c(-c2ccc(C)cc2)nc2cc(C#N)ccc21
InChIInChI=1S/C18H17N3/c1-3-10-21-17-9-6-14(12-19)11-16(17)20-18(21)15-7-4-13(2)5-8-15/h4-9,11H,3,10H2,1-2H3
InChIKeyMYARYBXKDGISTJ-UHFFFAOYSA-N
XLogP4.29
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile (CID 65040444) is 2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile is CCCn1c(-c2ccc(C)cc2)nc2cc(C#N)ccc21.
What is the InChIKey of 2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile?
The InChIKey is MYARYBXKDGISTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-3-10-21-17-9-6-14(12-19)11-16(17)20-18(21)15-7-4-13(2)5-8-15/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile?
2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile has a molecular weight of 275.36 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 65040444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).