[2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane

C19H20N2O3 — CID 142951168

IUPAC[2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane
SMILESCC.CC(=O)Oc1ccccc1C(=O)Nc1ccc(C)cc1C#N
InChIInChI=1S/C17H14N2O3.C2H6/c1-11-7-8-15(13(9-11)10-18)19-17(21)14-5-3-4-6-16(14)22-12(2)20;1-2/h3-9H,1-2H3,(H,19,21);1-2H3
InChIKeyAZCCAQQPRCABTP-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.07
Rot. Bonds3

About [2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane

[2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane (PubChem CID 142951168) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is [2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane.

Molecular Properties

Compound Name[2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane
PubChem CID142951168
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name[2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane
SMILESCC.CC(=O)Oc1ccccc1C(=O)Nc1ccc(C)cc1C#N
InChIInChI=1S/C17H14N2O3.C2H6/c1-11-7-8-15(13(9-11)10-18)19-17(21)14-5-3-4-6-16(14)22-12(2)20;1-2/h3-9H,1-2H3,(H,19,21);1-2H3
InChIKeyAZCCAQQPRCABTP-UHFFFAOYSA-N
XLogP4.07
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(2,5-dimethylphenyl)carbamoyl]phenyl] acetate
CID 3361206
dimethyl 2-[(2-acetyloxybenzoyl)amino]benzene-1,4-dicarboxylate
CID 986664
2-acetyl-N-(4-chloro-2-cyanophenyl)benzamide
CID 90451435
[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl] acetate
CID 720313
5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 123212588
[2-[(4-iodophenyl)carbamoyl]phenyl] acetate
CID 3361929
[2-[(2,3-dichlorophenyl)carbamoyl]phenyl] acetate
CID 3368365
N-(2-cyanophenyl)-2-propoxybenzamide
CID 4947824
N-(2-cyano-4-fluorophenyl)-4-methylbenzamide
CID 79947423
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
N-(2-cyanophenyl)-4-methylbenzamide
CID 2542047
[2-[(4-iodophenyl)carbamoyl]-4-methylphenyl] acetate
CID 129292859

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane?
The IUPAC name of [2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane (CID 142951168) is [2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane.
What is the SMILES notation for [2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane?
The canonical SMILES for [2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane is CC.CC(=O)Oc1ccccc1C(=O)Nc1ccc(C)cc1C#N.
What is the InChIKey of [2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane?
The InChIKey is AZCCAQQPRCABTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3.C2H6/c1-11-7-8-15(13(9-11)10-18)19-17(21)14-5-3-4-6-16(14)22-12(2)20;1-2/h3-9H,1-2H3,(H,19,21);1-2H3.
What are the key properties of [2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane?
[2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane has a molecular weight of 324.38 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyano-4-methylphenyl)carbamoyl]phenyl] acetate;ethane is sourced from PubChem (CID 142951168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).