4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide

C22H16ClN3O2 — CID 109050028

IUPAC4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C#N)cc3)cc2)cc1Cl
InChIInChI=1S/C22H16ClN3O2/c1-14-2-9-19(12-20(14)23)26-22(28)17-7-5-16(6-8-17)21(27)25-18-10-3-15(13-24)4-11-18/h2-12H,1H3,(H,25,27)(H,26,28)
InChIKeyPQKXYZDAHVNJRZ-UHFFFAOYSA-N
MW389.84 g/mol
LogP5.02
Rot. Bonds4

About 4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide

4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide (PubChem CID 109050028) has the molecular formula C22H16ClN3O2 and a molecular weight of 389.84 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
PubChem CID109050028
Molecular FormulaC22H16ClN3O2
Molecular Weight389.84 g/mol
Exact Mass389.09
IUPAC Name4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C#N)cc3)cc2)cc1Cl
InChIInChI=1S/C22H16ClN3O2/c1-14-2-9-19(12-20(14)23)26-22(28)17-7-5-16(6-8-17)21(27)25-18-10-3-15(13-24)4-11-18/h2-12H,1H3,(H,25,27)(H,26,28)
InChIKeyPQKXYZDAHVNJRZ-UHFFFAOYSA-N
XLogP5.02
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide
CID 108955295
4-cyano-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64792528
N-(3-chloro-4-methylphenyl)-4-methylbenzamide
CID 710602
5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride
CID 22667774
4-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049994
N-(4-cyanophenyl)-3-fluoro-4-methylbenzamide
CID 24694502
N-(3-chloro-4-methylphenyl)-4-(propanoylamino)benzamide
CID 2984948
N-(4-cyanophenyl)-3-iodo-4-methylbenzamide
CID 3409554
N-(3-chloro-4-methylphenyl)-4-(4-cyanoanilino)pyridine-2-carboxamide
CID 109221263
N-(3-chloro-4-methylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43333029
2-(3-chloro-4-methylanilino)-N-(4-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337316
1-N-(4-cyanophenyl)-4-N-(2,4-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109049608

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide (CID 109050028) is 4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide is Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C#N)cc3)cc2)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide?
The InChIKey is PQKXYZDAHVNJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2/c1-14-2-9-19(12-20(14)23)26-22(28)17-7-5-16(6-8-17)21(27)25-18-10-3-15(13-24)4-11-18/h2-12H,1H3,(H,25,27)(H,26,28).
What are the key properties of 4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide?
4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide has a molecular weight of 389.84 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 109050028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).