methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate

C17H17ClN2O3 — CID 109037899

IUPACmethyl 2-[3-(2-chloroanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCNc1ccccc1Cl
InChIInChI=1S/C17H17ClN2O3/c1-23-17(22)12-6-2-4-8-14(12)20-16(21)10-11-19-15-9-5-3-7-13(15)18/h2-9,19H,10-11H2,1H3,(H,20,21)
InChIKeyVBKCPWWRXFJMCP-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.57
Rot. Bonds6

About methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate

methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate (PubChem CID 109037899) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-chloroanilino)propanoylamino]benzoate
PubChem CID109037899
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Namemethyl 2-[3-(2-chloroanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCNc1ccccc1Cl
InChIInChI=1S/C17H17ClN2O3/c1-23-17(22)12-6-2-4-8-14(12)20-16(21)10-11-19-15-9-5-3-7-13(15)18/h2-9,19H,10-11H2,1H3,(H,20,21)
InChIKeyVBKCPWWRXFJMCP-UHFFFAOYSA-N
XLogP3.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-(2-chloroanilino)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

methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate
CID 109041303
methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110424083
methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate
CID 109037275
methyl 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109039100
methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109038974
methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956315
3-(3-chloro-2-methylanilino)-N-(2-chlorophenyl)propanamide
CID 109037795
3-(2-methoxycarbonylanilino)propanoic acid
CID 15046919
N-(2-chlorophenyl)-3-(2,4-dichloroanilino)propanamide
CID 109037852
3-(2-tert-butylanilino)-N-(2-chlorophenyl)propanamide
CID 109037305
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]benzoate
CID 2554185

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate (CID 109037899) is methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCNc1ccccc1Cl.
What is the InChIKey of methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate?
The InChIKey is VBKCPWWRXFJMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-23-17(22)12-6-2-4-8-14(12)20-16(21)10-11-19-15-9-5-3-7-13(15)18/h2-9,19H,10-11H2,1H3,(H,20,21).
What are the key properties of methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate?
methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate has a molecular weight of 332.79 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate is sourced from PubChem (CID 109037899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).