methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate

C17H17N3O4 — CID 36587024

IUPACmethyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)Nc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C17H17N3O4/c1-24-17(23)12-3-2-4-14(9-12)19-10-15(21)20-13-7-5-11(6-8-13)16(18)22/h2-9,19H,10H2,1H3,(H2,18,22)(H,20,21)
InChIKeyJQMPCMUGOUAVRG-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.62
Rot. Bonds6

About methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate

methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate (PubChem CID 36587024) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate
PubChem CID36587024
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Namemethyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)Nc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C17H17N3O4/c1-24-17(23)12-3-2-4-14(9-12)19-10-15(21)20-13-7-5-11(6-8-13)16(18)22/h2-9,19H,10H2,1H3,(H2,18,22)(H,20,21)
InChIKeyJQMPCMUGOUAVRG-UHFFFAOYSA-N
XLogP1.62
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]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-[[2-(3-bromoanilino)acetyl]amino]benzoate
CID 603629
methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 36586938
methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 26506872
methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate
CID 54833405
4-[[2-(3-bromoanilino)acetyl]amino]benzamide
CID 46633398
methyl 3-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]benzoate
CID 36587066
3-[[2-oxo-2-[4-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54842589
methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 51110852
methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 33159218
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176
3-[[2-(3-methoxyanilino)acetyl]amino]benzamide
CID 54814576
methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate (CID 36587024) is methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1cccc(NCC(=O)Nc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is JQMPCMUGOUAVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-24-17(23)12-3-2-4-14(9-12)19-10-15(21)20-13-7-5-11(6-8-13)16(18)22/h2-9,19H,10H2,1H3,(H2,18,22)(H,20,21).
What are the key properties of methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate?
methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 327.34 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 36587024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).