N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide

C18H16ClN3O2 — CID 108955380

IUPACN'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide
SMILESCc1cc(C)c(NC(=O)CC(=O)Nc2ccccc2C#N)c(Cl)c1
InChIInChI=1S/C18H16ClN3O2/c1-11-7-12(2)18(14(19)8-11)22-17(24)9-16(23)21-15-6-4-3-5-13(15)10-20/h3-8H,9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyZGBMIIGNLAQUOE-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.80
Rot. Bonds4

About N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide

N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide (PubChem CID 108955380) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide.

Molecular Properties

Compound NameN'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide
PubChem CID108955380
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC NameN'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide
SMILESCc1cc(C)c(NC(=O)CC(=O)Nc2ccccc2C#N)c(Cl)c1
InChIInChI=1S/C18H16ClN3O2/c1-11-7-12(2)18(14(19)8-11)22-17(24)9-16(23)21-15-6-4-3-5-13(15)10-20/h3-8H,9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyZGBMIIGNLAQUOE-UHFFFAOYSA-N
XLogP3.80
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.80
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

N-(2-cyanophenyl)-N'-(2,4,6-trimethylphenyl)oxamide
CID 108501524
2-(2-chloro-4,6-dimethylanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337375
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide
CID 108956910
N-(2-cyanophenyl)-N'-(2,6-diethylphenyl)propanediamide
CID 108954547
N-(2-cyanophenyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 113001875
ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide
CID 108955002
N-(2-chloro-4,6-dimethylphenyl)-2-(3-cyanoanilino)acetamide
CID 109008815
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
N-(2-cyanophenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 876328
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108826583

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide?
The IUPAC name of N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide (CID 108955380) is N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide.
What is the SMILES notation for N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide?
The canonical SMILES for N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide is Cc1cc(C)c(NC(=O)CC(=O)Nc2ccccc2C#N)c(Cl)c1.
What is the InChIKey of N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide?
The InChIKey is ZGBMIIGNLAQUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-11-7-12(2)18(14(19)8-11)22-17(24)9-16(23)21-15-6-4-3-5-13(15)10-20/h3-8H,9H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide?
N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide has a molecular weight of 341.80 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide is sourced from PubChem (CID 108955380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).