2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

C31H37ClN4 — CID 3710072

IUPAC2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCCCCCCCNc1c(Cc2ccccc2Cl)c(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C31H37ClN4/c1-3-4-5-6-7-8-9-10-15-20-34-30-25(21-24-16-11-12-17-27(24)32)23(2)26(22-33)31-35-28-18-13-14-19-29(28)36(30)31/h11-14,16-19,34H,3-10,15,20-21H2,1-2H3
InChIKeySXTYAWCPTGNLGE-UHFFFAOYSA-N
MW501.12 g/mol
LogP8.85
Rot. Bonds13

About 2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3710072) has the molecular formula C31H37ClN4 and a molecular weight of 501.12 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3710072
Molecular FormulaC31H37ClN4
Molecular Weight501.12 g/mol
Exact Mass500.27
IUPAC Name2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCCCCCCCNc1c(Cc2ccccc2Cl)c(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C31H37ClN4/c1-3-4-5-6-7-8-9-10-15-20-34-30-25(21-24-16-11-12-17-27(24)32)23(2)26(22-33)31-35-28-18-13-14-19-29(28)36(30)31/h11-14,16-19,34H,3-10,15,20-21H2,1-2H3
InChIKeySXTYAWCPTGNLGE-UHFFFAOYSA-N
XLogP8.85
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.12
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4991687
2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797318
2-[(2-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259264
3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium
CID 7103559
1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3332921
2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5189737
2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5202621
2-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-diethylazanium
CID 6956900
3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7316315
2-benzyl-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 989046
1-[2-(diethylamino)ethylamino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 948175
2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797062

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3710072) is 2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is CCCCCCCCCCCNc1c(Cc2ccccc2Cl)c(C)c(C#N)c2nc3ccccc3n12.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is SXTYAWCPTGNLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4/c1-3-4-5-6-7-8-9-10-15-20-34-30-25(21-24-16-11-12-17-27(24)32)23(2)26(22-33)31-35-28-18-13-14-19-29(28)36(30)31/h11-14,16-19,34H,3-10,15,20-21H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 501.12 g/mol, XLogP of 8.85, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3710072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).