methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate

C18H18N2O4 — CID 28638140

IUPACmethyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C18H18N2O4/c1-12-5-3-4-6-15(12)18(23)20-14-9-7-13(8-10-14)19-16(21)11-17(22)24-2/h3-10H,11H2,1-2H3,(H,19,21)(H,20,23)
InChIKeyRZNCEBIOGMQIHK-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.75
Rot. Bonds5

About methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate

methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate (PubChem CID 28638140) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate
PubChem CID28638140
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C18H18N2O4/c1-12-5-3-4-6-15(12)18(23)20-14-9-7-13(8-10-14)19-16(21)11-17(22)24-2/h3-10H,11H2,1-2H3,(H,19,21)(H,20,23)
InChIKeyRZNCEBIOGMQIHK-UHFFFAOYSA-N
XLogP2.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 17251680
methyl 3-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-3-oxopropanoate
CID 28637999
N-[4-(2-methoxyethylamino)phenyl]-2-methylbenzamide
CID 112980901
N-(4-ethoxyphenyl)-2-methylbenzamide
CID 710558
2-methyl-N-(4-sulfanylphenyl)benzamide
CID 143459352
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22780504
N-(3,5-dimethoxyphenyl)-2-methylbenzamide
CID 9096893
2-methyl-N-[3-methyl-4-[2-methyl-4-[(2-methylbenzoyl)amino]phenyl]phenyl]benzamide
CID 23908248
4-[(2-methylbenzoyl)amino]benzoic acid
CID 11615814
N-[4-(2-hydroxyethoxy)phenyl]-2-methylbenzamide
CID 111116241
N-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906516
2-methyl-N-[4-(propan-2-ylamino)phenyl]benzamide
CID 112979818

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate (CID 28638140) is methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate is COC(=O)CC(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1.
What is the InChIKey of methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate?
The InChIKey is RZNCEBIOGMQIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12-5-3-4-6-15(12)18(23)20-14-9-7-13(8-10-14)19-16(21)11-17(22)24-2/h3-10H,11H2,1-2H3,(H,19,21)(H,20,23).
What are the key properties of methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate?
methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate has a molecular weight of 326.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate is sourced from PubChem (CID 28638140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).