methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate

C17H15ClN2O4 — CID 7585238

IUPACmethyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C17H15ClN2O4/c1-24-17(23)11-6-8-13(9-7-11)20-16(22)15(21)19-10-12-4-2-3-5-14(12)18/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyXUNJVQMQMGAFOE-UHFFFAOYSA-N
MW346.77 g/mol
LogP2.38
Rot. Bonds4

About methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate

methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate (PubChem CID 7585238) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
PubChem CID7585238
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Namemethyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C17H15ClN2O4/c1-24-17(23)11-6-8-13(9-7-11)20-16(22)15(21)19-10-12-4-2-3-5-14(12)18/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyXUNJVQMQMGAFOE-UHFFFAOYSA-N
XLogP2.38
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108962747
N'-(4-anilinophenyl)-N-[(2-chlorophenyl)methyl]oxamide
CID 108506114
N-[(2-chlorophenyl)methyl]-N'-(3,5-dichlorophenyl)oxamide
CID 108506161
methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate
CID 108897938
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea
CID 6469547
N'-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)oxamide
CID 44996627
N-[(2-chlorophenyl)methyl]-N'-(2-ethylphenyl)oxamide
CID 2266307
methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 17217880
N-[(2-chlorophenyl)methyl]-N'-[(2R)-2-hydroxypropyl]oxamide
CID 51471613
N-[(2-chlorophenyl)methyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide
CID 49295823
N'-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-chlorophenyl)methyl]oxamide
CID 108506154
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646638

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate (CID 7585238) is methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)NCc2ccccc2Cl)cc1.
What is the InChIKey of methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate?
The InChIKey is XUNJVQMQMGAFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-24-17(23)11-6-8-13(9-7-11)20-16(22)15(21)19-10-12-4-2-3-5-14(12)18/h2-9H,10H2,1H3,(H,19,21)(H,20,22).
What are the key properties of methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate has a molecular weight of 346.77 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 7585238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).