2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C29H25ClN4 — CID 4516872

IUPAC2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCCl)c(N(Cc2ccccc2)Cc2ccccc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C29H25ClN4/c1-21-24(16-17-30)29(34-27-15-9-8-14-26(27)32-28(34)25(21)18-31)33(19-22-10-4-2-5-11-22)20-23-12-6-3-7-13-23/h2-15H,16-17,19-20H2,1H3
InChIKeyHZHDSYFBJDJGRQ-UHFFFAOYSA-N
MW465.00 g/mol
LogP6.66
Rot. Bonds7

About 2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 4516872) has the molecular formula C29H25ClN4 and a molecular weight of 465.00 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID4516872
Molecular FormulaC29H25ClN4
Molecular Weight465.00 g/mol
Exact Mass464.18
IUPAC Name2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCCl)c(N(Cc2ccccc2)Cc2ccccc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C29H25ClN4/c1-21-24(16-17-30)29(34-27-15-9-8-14-26(27)32-28(34)25(21)18-31)33(19-22-10-4-2-5-11-22)20-23-12-6-3-7-13-23/h2-15H,16-17,19-20H2,1H3
InChIKeyHZHDSYFBJDJGRQ-UHFFFAOYSA-N
XLogP6.66
TPSA44.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.00
LogP ≤ 56.66
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-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797062
2-benzyl-3-methyl-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 988428
2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5189737
2-benzyl-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 989046
2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259144
2-bromo-1,3-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1269849
1-amino-3-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 15210133
2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3114207
2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162318362
3-methyl-1-(4-phenylpiperazin-1-yl)-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3803898
2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3575490
3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4271577

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 4516872) is 2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(CCCl)c(N(Cc2ccccc2)Cc2ccccc2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is HZHDSYFBJDJGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4/c1-21-24(16-17-30)29(34-27-15-9-8-14-26(27)32-28(34)25(21)18-31)33(19-22-10-4-2-5-11-22)20-23-12-6-3-7-13-23/h2-15H,16-17,19-20H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 465.00 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 4516872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).