1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile

C21H16Cl2N4 — CID 19259176

IUPAC1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1cc(Nc2ccc(Cl)c(Cl)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H16Cl2N4/c1-2-5-13-10-20(25-14-8-9-16(22)17(23)11-14)27-19-7-4-3-6-18(19)26-21(27)15(13)12-24/h3-4,6-11,25H,2,5H2,1H3
InChIKeyDSUIEJPCLPFBGA-UHFFFAOYSA-N
MW395.29 g/mol
LogP6.36
Rot. Bonds4

About 1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 19259176) has the molecular formula C21H16Cl2N4 and a molecular weight of 395.29 g/mol. Its IUPAC name is 1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID19259176
Molecular FormulaC21H16Cl2N4
Molecular Weight395.29 g/mol
Exact Mass394.08
IUPAC Name1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1cc(Nc2ccc(Cl)c(Cl)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H16Cl2N4/c1-2-5-13-10-20(25-14-8-9-16(22)17(23)11-14)27-19-7-4-3-6-18(19)26-21(27)15(13)12-24/h3-4,6-11,25H,2,5H2,1H3
InChIKeyDSUIEJPCLPFBGA-UHFFFAOYSA-N
XLogP6.36
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.29
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 19259176) is 1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCCc1cc(Nc2ccc(Cl)c(Cl)c2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is DSUIEJPCLPFBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4/c1-2-5-13-10-20(25-14-8-9-16(22)17(23)11-14)27-19-7-4-3-6-18(19)26-21(27)15(13)12-24/h3-4,6-11,25H,2,5H2,1H3.
What are the key properties of 1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 395.29 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 19259176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).