N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide

C17H14ClN3O2 — CID 108955295

IUPACN'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide
SMILESCc1ccc(NC(=O)CC(=O)Nc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C17H14ClN3O2/c1-11-2-5-14(8-15(11)18)21-17(23)9-16(22)20-13-6-3-12(10-19)4-7-13/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyOBAYPDUTKSITPO-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.49
Rot. Bonds4

About N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide

N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide (PubChem CID 108955295) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide.

Molecular Properties

Compound NameN'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide
PubChem CID108955295
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC NameN'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide
SMILESCc1ccc(NC(=O)CC(=O)Nc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C17H14ClN3O2/c1-11-2-5-14(8-15(11)18)21-17(23)9-16(22)20-13-6-3-12(10-19)4-7-13/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyOBAYPDUTKSITPO-UHFFFAOYSA-N
XLogP3.49
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109050028
N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide
CID 108955433
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
N'-(4-cyanophenyl)-N-(4-methylphenyl)propanediamide;ethane;molecular hydrogen
CID 142563467
N-(3-chloro-4-methylphenyl)-N'-(2-chlorophenyl)propanediamide
CID 108954873
N-(3-bromophenyl)-N'-(3-chloro-4-methylphenyl)propanediamide
CID 108955273
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
2-(3-chloro-4-fluoroanilino)-N-(4-cyanophenyl)acetamide
CID 9099605
N-(3-chloro-4-methoxyphenyl)-2-(4-cyanoanilino)acetamide
CID 26437475
N-(3-chloro-4-methylphenyl)-4-(4-cyanoanilino)pyridine-2-carboxamide
CID 109221263
N-(4-cyanophenyl)-N'-(4-iodophenyl)propanediamide
CID 138582542
N-(4-cyanophenyl)-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
CID 108956954

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide?
The IUPAC name of N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide (CID 108955295) is N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide.
What is the SMILES notation for N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide?
The canonical SMILES for N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide is Cc1ccc(NC(=O)CC(=O)Nc2ccc(C#N)cc2)cc1Cl.
What is the InChIKey of N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide?
The InChIKey is OBAYPDUTKSITPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-11-2-5-14(8-15(11)18)21-17(23)9-16(22)20-13-6-3-12(10-19)4-7-13/h2-8H,9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide?
N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide has a molecular weight of 327.77 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide is sourced from PubChem (CID 108955295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).