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

C17H17ClN2O3 — CID 26417354

IUPACmethyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClN2O3/c1-23-17(22)13-4-8-15(9-5-13)19-11-16(21)20-10-12-2-6-14(18)7-3-12/h2-9,19H,10-11H2,1H3,(H,20,21)
InChIKeyMXPXMRLFABJOKS-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.85
Rot. Bonds6

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

methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate (PubChem CID 26417354) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate
PubChem CID26417354
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Namemethyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClN2O3/c1-23-17(22)13-4-8-15(9-5-13)19-11-16(21)20-10-12-2-6-14(18)7-3-12/h2-9,19H,10-11H2,1H3,(H,20,21)
InChIKeyMXPXMRLFABJOKS-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 9083102
N-[(4-tert-butylphenyl)methyl]-2-(4-chloroanilino)acetamide
CID 68695951
methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 108996975
N-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-methoxyanilino)acetamide
CID 47064115
methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate
CID 60641043
methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 37230278
methyl 4-[[2-(4-chlorophenyl)ethylcarbamoylamino]methyl]benzoate
CID 34668652
methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate
CID 109021898
methyl 4-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 9083030
methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate
CID 8589552
methyl 4-[(3-anilinopropanoylamino)methyl]benzoate
CID 37251734
N-[(4-chlorophenyl)methyl]-2-(3-methylanilino)acetamide
CID 51178267

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate (CID 26417354) is methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(NCC(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate?
The InChIKey is MXPXMRLFABJOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-23-17(22)13-4-8-15(9-5-13)19-11-16(21)20-10-12-2-6-14(18)7-3-12/h2-9,19H,10-11H2,1H3,(H,20,21).
What are the key properties of methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate?
methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate has a molecular weight of 332.79 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 26417354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).