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

C18H19N3O4 — CID 33159218

IUPACmethyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
SMILESCNC(=O)c1cccc(NC(=O)CNc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C18H19N3O4/c1-19-17(23)13-4-3-5-15(10-13)21-16(22)11-20-14-8-6-12(7-9-14)18(24)25-2/h3-10,20H,11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyBGHXNRQVBGNHHR-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.88
Rot. Bonds6

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

methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate (PubChem CID 33159218) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
PubChem CID33159218
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namemethyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
SMILESCNC(=O)c1cccc(NC(=O)CNc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C18H19N3O4/c1-19-17(23)13-4-3-5-15(10-13)21-16(22)11-20-14-8-6-12(7-9-14)18(24)25-2/h3-10,20H,11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyBGHXNRQVBGNHHR-UHFFFAOYSA-N
XLogP1.88
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-[[2-[4-(methylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54846159
methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 26506872
methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54817106
N-(2-methoxyethyl)-3-[[2-[4-(methylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54846451
N-tert-butyl-3-[[2-[4-(methylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54845988
methyl 4-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54817135
methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate
CID 54833405
3-[[2-(4-ethoxyanilino)acetyl]amino]-N-methylbenzamide
CID 54811072
3-[[2-[4-(butanoylamino)anilino]acetyl]amino]-N-methylbenzamide
CID 54837270
3-[[2-(3-acetamidoanilino)acetyl]amino]-N-methylbenzamide
CID 37176425
3-[[2-(3-bromoanilino)acetyl]amino]-N-methylbenzamide
CID 33159048
methyl 4-[[2-[3-(2-methoxyethoxy)anilino]-2-oxoethyl]amino]benzoate
CID 54817060

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate (CID 33159218) is methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate is CNC(=O)c1cccc(NC(=O)CNc2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate?
The InChIKey is BGHXNRQVBGNHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-19-17(23)13-4-3-5-15(10-13)21-16(22)11-20-14-8-6-12(7-9-14)18(24)25-2/h3-10,20H,11H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate?
methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate has a molecular weight of 341.37 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 33159218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).