2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile

C16H18ClN3O — CID 104715623

IUPAC2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1CC1CCCOC1
InChIInChI=1S/C16H18ClN3O/c1-11(17)16-19-14-5-4-12(8-18)7-15(14)20(16)9-13-3-2-6-21-10-13/h4-5,7,11,13H,2-3,6,9-10H2,1H3
InChIKeyJCJAHXAFSBRWOQ-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.63
Rot. Bonds3

About 2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile

2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile (PubChem CID 104715623) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile
PubChem CID104715623
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1CC1CCCOC1
InChIInChI=1S/C16H18ClN3O/c1-11(17)16-19-14-5-4-12(8-18)7-15(14)20(16)9-13-3-2-6-21-10-13/h4-5,7,11,13H,2-3,6,9-10H2,1H3
InChIKeyJCJAHXAFSBRWOQ-UHFFFAOYSA-N
XLogP3.63
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-chloroethyl)-3-[(2-methylcyclopentyl)methyl]benzimidazole-5-carbonitrile
CID 107419733
2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715901
2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile
CID 104719566
2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 81136315
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile
CID 104715476
6-chloro-2-(1-chloroethyl)-1-(cyclobutylmethyl)benzimidazole
CID 115471062
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
CID 102699466
3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
CID 113444555
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
CID 66111998
1-(oxan-3-ylmethyl)-2-propan-2-ylbenzimidazol-5-amine
CID 62507903
2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile
CID 113444574

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile (CID 104715623) is 2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile is CC(Cl)c1nc2ccc(C#N)cc2n1CC1CCCOC1.
What is the InChIKey of 2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile?
The InChIKey is JCJAHXAFSBRWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11(17)16-19-14-5-4-12(8-18)7-15(14)20(16)9-13-3-2-6-21-10-13/h4-5,7,11,13H,2-3,6,9-10H2,1H3.
What are the key properties of 2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile?
2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile has a molecular weight of 303.79 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).