2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile

C15H18ClN3O — CID 104719749

IUPAC2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
SMILESCCC(COC)n1c(C(C)Cl)nc2c(C#N)cccc21
InChIInChI=1S/C15H18ClN3O/c1-4-12(9-20-3)19-13-7-5-6-11(8-17)14(13)18-15(19)10(2)16/h5-7,10,12H,4,9H2,1-3H3
InChIKeyJARBLIMMGMNOOE-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.81
Rot. Bonds5

About 2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile

2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile (PubChem CID 104719749) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
PubChem CID104719749
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
SMILESCCC(COC)n1c(C(C)Cl)nc2c(C#N)cccc21
InChIInChI=1S/C15H18ClN3O/c1-4-12(9-20-3)19-13-7-5-6-11(8-17)14(13)18-15(19)10(2)16/h5-7,10,12H,4,9H2,1-3H3
InChIKeyJARBLIMMGMNOOE-UHFFFAOYSA-N
XLogP3.81
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-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-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
CID 104719013
2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719167
2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
CID 113472924
2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole
CID 114041718
2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile
CID 104719392
2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719787
1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile
CID 104720828
2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile
CID 104719632
2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide
CID 104719592
2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile
CID 104715809
2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719293
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile (CID 104719749) is 2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile is CCC(COC)n1c(C(C)Cl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile?
The InChIKey is JARBLIMMGMNOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-4-12(9-20-3)19-13-7-5-6-11(8-17)14(13)18-15(19)10(2)16/h5-7,10,12H,4,9H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile?
2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile has a molecular weight of 291.78 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).