methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate

C16H15ClN2O3 — CID 9083102

IUPACmethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClN2O3/c1-22-16(21)11-2-6-13(7-3-11)18-10-15(20)19-14-8-4-12(17)5-9-14/h2-9,18H,10H2,1H3,(H,19,20)
InChIKeyHUWKHEHPEHOQNE-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.18
Rot. Bonds5

About methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate

methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate (PubChem CID 9083102) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
PubChem CID9083102
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Namemethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClN2O3/c1-22-16(21)11-2-6-13(7-3-11)18-10-15(20)19-14-8-4-12(17)5-9-14/h2-9,18H,10H2,1H3,(H,19,20)
InChIKeyHUWKHEHPEHOQNE-UHFFFAOYSA-N
XLogP3.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 9082993
methyl 4-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 9083030
methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 26417354
methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate
CID 54816789
N-(4-acetamidophenyl)-2-(4-chloroanilino)acetamide
CID 2604426
4-[[2-(4-chloroanilino)acetyl]amino]benzamide
CID 37474850
methyl 4-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 9083088
methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate
CID 109010186
methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate
CID 54816861
N-(4-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]acetamide
CID 54822618
methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 26417367

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate (CID 9083102) is methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(NCC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is HUWKHEHPEHOQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-22-16(21)11-2-6-13(7-3-11)18-10-15(20)19-14-8-4-12(17)5-9-14/h2-9,18H,10H2,1H3,(H,19,20).
What are the key properties of methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate?
methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 318.76 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 9083102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).