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

C38H51ClN4 — CID 4991687

IUPAC2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCCCCCCCCCCCCCCNc1c(Cc2ccc(Cl)cc2)c(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C38H51ClN4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-41-37-33(28-31-23-25-32(39)26-24-31)30(2)34(29-40)38-42-35-21-18-19-22-36(35)43(37)38/h18-19,21-26,41H,3-17,20,27-28H2,1-2H3
InChIKeyDAUYJNPYEFWRIB-UHFFFAOYSA-N
MW599.31 g/mol
LogP11.59
Rot. Bonds20

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

2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 4991687) has the molecular formula C38H51ClN4 and a molecular weight of 599.31 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID4991687
Molecular FormulaC38H51ClN4
Molecular Weight599.31 g/mol
Exact Mass598.38
IUPAC Name2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCCCCCCCCCCCCCCNc1c(Cc2ccc(Cl)cc2)c(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C38H51ClN4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-41-37-33(28-31-23-25-32(39)26-24-31)30(2)34(29-40)38-42-35-21-18-19-22-36(35)43(37)38/h18-19,21-26,41H,3-17,20,27-28H2,1-2H3
InChIKeyDAUYJNPYEFWRIB-UHFFFAOYSA-N
XLogP11.59
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.31
LogP ≤ 511.59
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]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5202621
2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3710072
2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797318
3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium
CID 7103559
2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5189737
2-benzyl-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 989046
1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3332921
2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3798098
3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3914624
3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7316315
2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259157
1-(octylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3751757

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 4991687) is 2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is CCCCCCCCCCCCCCCCCCNc1c(Cc2ccc(Cl)cc2)c(C)c(C#N)c2nc3ccccc3n12.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is DAUYJNPYEFWRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51ClN4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-41-37-33(28-31-23-25-32(39)26-24-31)30(2)34(29-40)38-42-35-21-18-19-22-36(35)43(37)38/h18-19,21-26,41H,3-17,20,27-28H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 599.31 g/mol, XLogP of 11.59, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 4991687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).