2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile

C16H20ClN3O — CID 114943412

IUPAC2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile
SMILESCCOC(C)(C)Cn1c(CCCl)nc2ccc(C#N)cc21
InChIInChI=1S/C16H20ClN3O/c1-4-21-16(2,3)11-20-14-9-12(10-18)5-6-13(14)19-15(20)7-8-17/h5-6,9H,4,7-8,11H2,1-3H3
InChIKeyVPWUQOWIZMSRRJ-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.50
Rot. Bonds6

About 2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile

2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile (PubChem CID 114943412) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile
PubChem CID114943412
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile
SMILESCCOC(C)(C)Cn1c(CCCl)nc2ccc(C#N)cc21
InChIInChI=1S/C16H20ClN3O/c1-4-21-16(2,3)11-20-14-9-12(10-18)5-6-13(14)19-15(20)7-8-17/h5-6,9H,4,7-8,11H2,1-3H3
InChIKeyVPWUQOWIZMSRRJ-UHFFFAOYSA-N
XLogP3.50
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715267
6-bromo-2-(2-chloroethyl)-1-(2-ethoxy-2-methylpropyl)benzimidazole
CID 114943389
2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile
CID 104715235
6-bromo-2-(2-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluorobenzimidazole
CID 114943358
2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104715732
2-(2-chloroethyl)-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carbonitrile
CID 104715890
5-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]pentanamide
CID 106240486
2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715900
2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile
CID 106382656
2-(2-chloroethyl)-3-cyclopentylbenzimidazole-5-carbonitrile
CID 104715274
2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile
CID 104715345
2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide
CID 104715559

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile (CID 114943412) is 2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile is CCOC(C)(C)Cn1c(CCCl)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile?
The InChIKey is VPWUQOWIZMSRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-4-21-16(2,3)11-20-14-9-12(10-18)5-6-13(14)19-15(20)7-8-17/h5-6,9H,4,7-8,11H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile?
2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile has a molecular weight of 305.81 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 114943412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).