2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile

C15H17ClN4 — CID 104715949

IUPAC2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1N1CCCCC1
InChIInChI=1S/C15H17ClN4/c1-11(16)15-18-13-6-5-12(10-17)9-14(13)20(15)19-7-3-2-4-8-19/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyJYWRSMQFZSGMAC-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.33
Rot. Bonds2

About 2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile

2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile (PubChem CID 104715949) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile
PubChem CID104715949
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1N1CCCCC1
InChIInChI=1S/C15H17ClN4/c1-11(16)15-18-13-6-5-12(10-17)9-14(13)20(15)19-7-3-2-4-8-19/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyJYWRSMQFZSGMAC-UHFFFAOYSA-N
XLogP3.33
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.33
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)-1-piperidin-1-ylbenzimidazole
CID 83018305
2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile
CID 104715834
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
2-(1-chloroethyl)-5-fluoro-1-piperidin-1-ylbenzimidazole
CID 83018003
2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile
CID 104715434
2-(1-chloroethyl)-1-piperidin-1-ylimidazo[4,5-c]pyridine
CID 83018634
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
CID 102699466
2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile
CID 104715383
2-(1-chloroethyl)-5-methyl-3-piperidin-1-ylimidazo[4,5-b]pyridine
CID 83017886
2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile
CID 106330378
3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
CID 113444555
2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile
CID 104715476

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile (CID 104715949) is 2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile is CC(Cl)c1nc2ccc(C#N)cc2n1N1CCCCC1.
What is the InChIKey of 2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile?
The InChIKey is JYWRSMQFZSGMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-11(16)15-18-13-6-5-12(10-17)9-14(13)20(15)19-7-3-2-4-8-19/h5-6,9,11H,2-4,7-8H2,1H3.
What are the key properties of 2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile?
2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile has a molecular weight of 288.78 g/mol, XLogP of 3.33, 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-piperidin-1-ylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 104715949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).