2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile

C16H20ClN3O — CID 104715809

IUPAC2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile
SMILESCCCC(COC)n1c(C(C)Cl)nc2ccc(C#N)cc21
InChIInChI=1S/C16H20ClN3O/c1-4-5-13(10-21-3)20-15-8-12(9-18)6-7-14(15)19-16(20)11(2)17/h6-8,11,13H,4-5,10H2,1-3H3
InChIKeyDXMCUIVFSKVAPY-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.20
Rot. Bonds6

About 2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile

2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile (PubChem CID 104715809) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile
PubChem CID104715809
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile
SMILESCCCC(COC)n1c(C(C)Cl)nc2ccc(C#N)cc21
InChIInChI=1S/C16H20ClN3O/c1-4-5-13(10-21-3)20-15-8-12(9-18)6-7-14(15)19-16(20)11(2)17/h6-8,11,13H,4-5,10H2,1-3H3
InChIKeyDXMCUIVFSKVAPY-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
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-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
CID 113444555
2-(1-chloroethyl)-3-(1-thiophen-2-ylethyl)benzimidazole-5-carbonitrile
CID 104715446
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
CID 102699466
2-amino-3-hexan-3-ylbenzimidazole-5-carbonitrile
CID 104714989
2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile
CID 106330378
2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile
CID 104715923
2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
CID 104719749
6-chloro-2-(1-chloroethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole
CID 115471645
2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile
CID 104715383
2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile
CID 104715530
2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carbonitrile
CID 104715583

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile (CID 104715809) is 2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile is CCCC(COC)n1c(C(C)Cl)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile?
The InChIKey is DXMCUIVFSKVAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-4-5-13(10-21-3)20-15-8-12(9-18)6-7-14(15)19-16(20)11(2)17/h6-8,11,13H,4-5,10H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile?
2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile has a molecular weight of 305.81 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).