2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile

C16H19ClN4 — CID 104719893

IUPAC2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile
SMILESCC1CCCC(C)N1n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C16H19ClN4/c1-11-5-3-6-12(2)20(11)21-14-8-4-7-13(10-18)16(14)19-15(21)9-17/h4,7-8,11-12H,3,5-6,9H2,1-2H3
InChIKeySPBDCCVLPDPMHD-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.55
Rot. Bonds2

About 2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile

2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile (PubChem CID 104719893) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile
PubChem CID104719893
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile
SMILESCC1CCCC(C)N1n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C16H19ClN4/c1-11-5-3-6-12(2)20(11)21-14-8-4-7-13(10-18)16(14)19-15(21)9-17/h4,7-8,11-12H,3,5-6,9H2,1-2H3
InChIKeySPBDCCVLPDPMHD-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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)-1-cyclobutylbenzimidazole-4-carbonitrile
CID 113445072
2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile
CID 104719479
2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile
CID 104719711
2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile
CID 104719821
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719842
2-(chloromethyl)-1-(1-pyrrolidin-1-ylpropan-2-yl)benzimidazole-4-carbonitrile
CID 104719490
6-chloro-2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole
CID 83017525
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719425
2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile
CID 104719319

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile (CID 104719893) is 2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile is CC1CCCC(C)N1n1c(CCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile?
The InChIKey is SPBDCCVLPDPMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-11-5-3-6-12(2)20(11)21-14-8-4-7-13(10-18)16(14)19-15(21)9-17/h4,7-8,11-12H,3,5-6,9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile has a molecular weight of 302.81 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).