methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate

C19H20N2O4 — CID 109040990

IUPACmethyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCCC(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C19H20N2O4/c1-13(22)14-3-9-17(10-4-14)21-18(23)11-12-20-16-7-5-15(6-8-16)19(24)25-2/h3-10,20H,11-12H2,1-2H3,(H,21,23)
InChIKeyXZJYSDAHCQVUCL-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.12
Rot. Bonds7

About methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate

methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate (PubChem CID 109040990) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate
PubChem CID109040990
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCCC(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C19H20N2O4/c1-13(22)14-3-9-17(10-4-14)21-18(23)11-12-20-16-7-5-15(6-8-16)19(24)25-2/h3-10,20H,11-12H2,1-2H3,(H,21,23)
InChIKeyXZJYSDAHCQVUCL-UHFFFAOYSA-N
XLogP3.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate 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

methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036302
3-(4-acetylanilino)-N-(4-fluorophenyl)propanamide
CID 109037659
methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 109035468
3-(4-acetylanilino)-N-(4-ethoxyphenyl)propanamide
CID 109039871
methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
CID 109041473
methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate
CID 109041517
methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7741287
N-(4-acetylphenyl)-3-(3,5-dichloroanilino)propanamide
CID 109041022
methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate
CID 109037051
methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate
CID 109039039
methyl 4-[[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036138
N-(4-acetylphenyl)-3-(4-phenylmethoxyanilino)propanamide
CID 109041002

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate (CID 109040990) is methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate is COC(=O)c1ccc(NCCC(=O)Nc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is XZJYSDAHCQVUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-13(22)14-3-9-17(10-4-14)21-18(23)11-12-20-16-7-5-15(6-8-16)19(24)25-2/h3-10,20H,11-12H2,1-2H3,(H,21,23).
What are the key properties of methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate?
methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 340.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109040990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).