methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate

C18H19ClN2O3 — CID 109038691

IUPACmethyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCNc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C18H19ClN2O3/c1-12-6-7-14(11-16(12)19)20-9-8-17(22)21-15-5-3-4-13(10-15)18(23)24-2/h3-7,10-11,20H,8-9H2,1-2H3,(H,21,22)
InChIKeyWNVHJPPETBITQV-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.88
Rot. Bonds6

About methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate

methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate (PubChem CID 109038691) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate
PubChem CID109038691
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Namemethyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCNc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C18H19ClN2O3/c1-12-6-7-14(11-16(12)19)20-9-8-17(22)21-15-5-3-4-13(10-15)18(23)24-2/h3-7,10-11,20H,8-9H2,1-2H3,(H,21,22)
InChIKeyWNVHJPPETBITQV-UHFFFAOYSA-N
XLogP3.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]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

N-(3-chloro-4-methylphenyl)-3-(3-fluoroanilino)propanamide
CID 109038643
methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
CID 109034018
N-(3-chloro-4-methoxyphenyl)-3-(3-chloro-4-methylanilino)propanamide
CID 109038668
methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040726
methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate
CID 109041463
methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate
CID 109041391
methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate
CID 109041429
methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131424
N-(3-chloro-4-methylphenyl)-3-(2,6-difluoroanilino)propanamide
CID 109038664
methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate
CID 109041389
methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 109035468
methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate
CID 109039039

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate (CID 109038691) is methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCNc2ccc(C)c(Cl)c2)c1.
What is the InChIKey of methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate?
The InChIKey is WNVHJPPETBITQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12-6-7-14(11-16(12)19)20-9-8-17(22)21-15-5-3-4-13(10-15)18(23)24-2/h3-7,10-11,20H,8-9H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate?
methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate has a molecular weight of 346.81 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate is sourced from PubChem (CID 109038691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).