2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C26H26N4 — CID 3114207

IUPAC2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccccc2)c(NC2CCCCC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C26H26N4/c1-18-21(16-19-10-4-2-5-11-19)25(28-20-12-6-3-7-13-20)30-24-15-9-8-14-23(24)29-26(30)22(18)17-27/h2,4-5,8-11,14-15,20,28H,3,6-7,12-13,16H2,1H3
InChIKeyBQUCLEHXSLTZKB-UHFFFAOYSA-N
MW394.52 g/mol
LogP6.00
Rot. Bonds4

About 2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3114207) has the molecular formula C26H26N4 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3114207
Molecular FormulaC26H26N4
Molecular Weight394.52 g/mol
Exact Mass394.22
IUPAC Name2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccccc2)c(NC2CCCCC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C26H26N4/c1-18-21(16-19-10-4-2-5-11-19)25(28-20-12-6-3-7-13-20)30-24-15-9-8-14-23(24)29-26(30)22(18)17-27/h2,4-5,8-11,14-15,20,28H,3,6-7,12-13,16H2,1H3
InChIKeyBQUCLEHXSLTZKB-UHFFFAOYSA-N
XLogP6.00
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3114207) is 2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(Cc2ccccc2)c(NC2CCCCC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is BQUCLEHXSLTZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4/c1-18-21(16-19-10-4-2-5-11-19)25(28-20-12-6-3-7-13-20)30-24-15-9-8-14-23(24)29-26(30)22(18)17-27/h2,4-5,8-11,14-15,20,28H,3,6-7,12-13,16H2,1H3.
What are the key properties of 2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 394.52 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3114207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).