2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile

C16H19ClN4 — CID 104715434

IUPAC2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1C1CCN(C)CC1
InChIInChI=1S/C16H19ClN4/c1-11(17)16-19-14-4-3-12(10-18)9-15(14)21(16)13-5-7-20(2)8-6-13/h3-4,9,11,13H,5-8H2,1-2H3
InChIKeyTXTXZKWYIXVFPI-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.47
Rot. Bonds2

About 2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile

2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile (PubChem CID 104715434) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile
PubChem CID104715434
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1C1CCN(C)CC1
InChIInChI=1S/C16H19ClN4/c1-11(17)16-19-14-4-3-12(10-18)9-15(14)21(16)13-5-7-20(2)8-6-13/h3-4,9,11,13H,5-8H2,1-2H3
InChIKeyTXTXZKWYIXVFPI-UHFFFAOYSA-N
XLogP3.47
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.47
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-(oxan-4-yl)benzimidazole-5-carbonitrile
CID 104715476
2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
CID 62377544
6-chloro-2-(1-chloroethyl)-1-cyclopropylbenzimidazole
CID 115470825
2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile
CID 104715949
2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole
CID 63545031
6-chloro-2-(1-chloroethyl)-1-cyclobutylbenzimidazole
CID 115471442
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile
CID 66263871
2-(1-chloroethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 62377905
3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
CID 113444555
2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile
CID 104715834
1-cyclopropyl-2-(1-cyclopropylethyl)benzimidazole-5-carbonitrile
CID 83151476

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile (CID 104715434) is 2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile is CC(Cl)c1nc2ccc(C#N)cc2n1C1CCN(C)CC1.
What is the InChIKey of 2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile?
The InChIKey is TXTXZKWYIXVFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-11(17)16-19-14-4-3-12(10-18)9-15(14)21(16)13-5-7-20(2)8-6-13/h3-4,9,11,13H,5-8H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile?
2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile has a molecular weight of 302.81 g/mol, XLogP of 3.47, 2 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-methylpiperidin-4-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).