2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C27H30ClN5 — CID 5202621

IUPAC2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCN(CC)CCCNc1c(Cc2ccc(Cl)cc2)c(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C27H30ClN5/c1-4-32(5-2)16-8-15-30-26-22(17-20-11-13-21(28)14-12-20)19(3)23(18-29)27-31-24-9-6-7-10-25(24)33(26)27/h6-7,9-14,30H,4-5,8,15-17H2,1-3H3
InChIKeyITBVXNJFOPVWHW-UHFFFAOYSA-N
MW460.03 g/mol
LogP6.06
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 5202621) has the molecular formula C27H30ClN5 and a molecular weight of 460.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID5202621
Molecular FormulaC27H30ClN5
Molecular Weight460.03 g/mol
Exact Mass459.22
IUPAC Name2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCN(CC)CCCNc1c(Cc2ccc(Cl)cc2)c(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C27H30ClN5/c1-4-32(5-2)16-8-15-30-26-22(17-20-11-13-21(28)14-12-20)19(3)23(18-29)27-31-24-9-6-7-10-25(24)33(26)27/h6-7,9-14,30H,4-5,8,15-17H2,1-3H3
InChIKeyITBVXNJFOPVWHW-UHFFFAOYSA-N
XLogP6.06
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.03
LogP ≤ 56.06
H-Bond Donors ≤ 51
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-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 5202621) is 2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCN(CC)CCCNc1c(Cc2ccc(Cl)cc2)c(C)c(C#N)c2nc3ccccc3n12.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is ITBVXNJFOPVWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5/c1-4-32(5-2)16-8-15-30-26-22(17-20-11-13-21(28)14-12-20)19(3)23(18-29)27-31-24-9-6-7-10-25(24)33(26)27/h6-7,9-14,30H,4-5,8,15-17H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 460.03 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 5202621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).