methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate

C19H21ClN2O3 — CID 109036221

IUPACmethyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate
SMILESCCc1ccccc1NCCC(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C19H21ClN2O3/c1-3-13-6-4-5-7-16(13)21-11-10-18(23)22-17-12-14(19(24)25-2)8-9-15(17)20/h4-9,12,21H,3,10-11H2,1-2H3,(H,22,23)
InChIKeyZTFYCFPZFRSZOV-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.13
Rot. Bonds7

About methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate

methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate (PubChem CID 109036221) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate
PubChem CID109036221
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Namemethyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate
SMILESCCc1ccccc1NCCC(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C19H21ClN2O3/c1-3-13-6-4-5-7-16(13)21-11-10-18(23)22-17-12-14(19(24)25-2)8-9-15(17)20/h4-9,12,21H,3,10-11H2,1-2H3,(H,22,23)
InChIKeyZTFYCFPZFRSZOV-UHFFFAOYSA-N
XLogP4.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
CID 109037585
methyl 4-chloro-3-[3-(2-ethyl-6-methylanilino)propanoylamino]benzoate
CID 109036674
methyl 4-[[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036138
N-(4-chloro-2,5-dimethoxyphenyl)-3-(2-ethylanilino)propanamide
CID 109036248
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate
CID 109037981
N-(3,5-dichlorophenyl)-3-(2-ethylanilino)propanamide
CID 109036245
methyl 4-chloro-3-[[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109025317
methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate
CID 18281701
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123
methyl 4-chloro-3-[[2-(2-methoxyanilino)acetyl]amino]benzoate
CID 109009016

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate (CID 109036221) is methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate is CCc1ccccc1NCCC(=O)Nc1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate?
The InChIKey is ZTFYCFPZFRSZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-3-13-6-4-5-7-16(13)21-11-10-18(23)22-17-12-14(19(24)25-2)8-9-15(17)20/h4-9,12,21H,3,10-11H2,1-2H3,(H,22,23).
What are the key properties of methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate?
methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate has a molecular weight of 360.84 g/mol, XLogP of 4.13, 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-ethylanilino)propanoylamino]benzoate is sourced from PubChem (CID 109036221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).