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

C23H22N4O — CID 3759122

IUPAC2-benzyl-1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccccc2)c(NCCCO)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C23H22N4O/c1-16-18(14-17-8-3-2-4-9-17)22(25-12-7-13-28)27-21-11-6-5-10-20(21)26-23(27)19(16)15-24/h2-6,8-11,25,28H,7,12-14H2,1H3
InChIKeyHOXGTTHVPODHMK-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.05
Rot. Bonds6

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

2-benzyl-1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3759122) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-benzyl-1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3759122
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name2-benzyl-1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccccc2)c(NCCCO)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C23H22N4O/c1-16-18(14-17-8-3-2-4-9-17)22(25-12-7-13-28)27-21-11-6-5-10-20(21)26-23(27)19(16)15-24/h2-6,8-11,25,28H,7,12-14H2,1H3
InChIKeyHOXGTTHVPODHMK-UHFFFAOYSA-N
XLogP4.05
TPSA73.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-benzyl-1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3759122) is 2-benzyl-1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-benzyl-1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-benzyl-1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(Cc2ccccc2)c(NCCCO)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-benzyl-1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is HOXGTTHVPODHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-16-18(14-17-8-3-2-4-9-17)22(25-12-7-13-28)27-21-11-6-5-10-20(21)26-23(27)19(16)15-24/h2-6,8-11,25,28H,7,12-14H2,1H3.
What are the key properties of 2-benzyl-1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
2-benzyl-1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 370.46 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3759122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).