1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

C29H30N4 — CID 3723997

IUPAC1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1ccccc1Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC1=CCCCC1
InChIInChI=1S/C29H30N4/c1-20-10-6-7-13-23(20)18-24-21(2)25(19-30)29-32-26-14-8-9-15-27(26)33(29)28(24)31-17-16-22-11-4-3-5-12-22/h6-11,13-15,31H,3-5,12,16-18H2,1-2H3
InChIKeyJKMVQSIWFQXRJY-UHFFFAOYSA-N
MW434.59 g/mol
LogP6.87
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3723997) has the molecular formula C29H30N4 and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3723997
Molecular FormulaC29H30N4
Molecular Weight434.59 g/mol
Exact Mass434.25
IUPAC Name1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1ccccc1Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC1=CCCCC1
InChIInChI=1S/C29H30N4/c1-20-10-6-7-13-23(20)18-24-21(2)25(19-30)29-32-26-14-8-9-15-27(26)33(29)28(24)31-17-16-22-11-4-3-5-12-22/h6-11,13-15,31H,3-5,12,16-18H2,1-2H3
InChIKeyJKMVQSIWFQXRJY-UHFFFAOYSA-N
XLogP6.87
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3723997) is 1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1ccccc1Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is JKMVQSIWFQXRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4/c1-20-10-6-7-13-23(20)18-24-21(2)25(19-30)29-32-26-14-8-9-15-27(26)33(29)28(24)31-17-16-22-11-4-3-5-12-22/h6-11,13-15,31H,3-5,12,16-18H2,1-2H3.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 434.59 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-2-[(2-methylphenyl)methyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3723997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).