methyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate

C20H23ClN2O3 — CID 109036674

IUPACmethyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate
SMILESCCc1cccc(C)c1NCCC(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C20H23ClN2O3/c1-4-14-7-5-6-13(2)19(14)22-11-10-18(24)23-17-12-15(20(25)26-3)8-9-16(17)21/h5-9,12,22H,4,10-11H2,1-3H3,(H,23,24)
InChIKeyNDVQMQXDEONNDN-UHFFFAOYSA-N
MW374.87 g/mol
LogP4.44
Rot. Bonds7

About methyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate

methyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate (PubChem CID 109036674) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is methyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate
PubChem CID109036674
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Namemethyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate
SMILESCCc1cccc(C)c1NCCC(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C20H23ClN2O3/c1-4-14-7-5-6-13(2)19(14)22-11-10-18(24)23-17-12-15(20(25)26-3)8-9-16(17)21/h5-9,12,22H,4,10-11H2,1-3H3,(H,23,24)
InChIKeyNDVQMQXDEONNDN-UHFFFAOYSA-N
XLogP4.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-chloro-3-[3-(2-ethyl-6-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

methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate
CID 109036221
methyl 4-chloro-3-[[2-(2,6-diethylanilino)-2-oxoethyl]amino]benzoate
CID 109008060
3-(2-chloroanilino)-N-(2-ethyl-6-methylphenyl)propanamide
CID 109036591
N-(2,5-dichlorophenyl)-3-(2,6-dimethylanilino)propanamide
CID 109035917
methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
CID 109037585
methyl 4-chloro-3-[[2-(2-methyl-6-propan-2-ylanilino)acetyl]amino]benzoate
CID 109008110
3-(2-ethyl-6-methylanilino)-N-(2-methoxyphenyl)propanamide
CID 109036653
methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate
CID 109037981
methyl 4-chloro-3-[[2-(2,6-difluoroanilino)acetyl]amino]benzoate
CID 109010264
methyl 3-chloro-4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]benzoate
CID 55320823
N-(2-bromophenyl)-3-(2-ethyl-6-methylanilino)propanamide
CID 109036681
methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate
CID 18281701

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate (CID 109036674) is methyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate is CCc1cccc(C)c1NCCC(=O)Nc1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate?
The InChIKey is NDVQMQXDEONNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-4-14-7-5-6-13(2)19(14)22-11-10-18(24)23-17-12-15(20(25)26-3)8-9-16(17)21/h5-9,12,22H,4,10-11H2,1-3H3,(H,23,24).
What are the key properties of methyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate?
methyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate has a molecular weight of 374.87 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate is sourced from PubChem (CID 109036674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).