methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate

C18H18N2O4 — CID 108945310

IUPACmethyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)NCc2ccccc2)c1
InChIInChI=1S/C18H18N2O4/c1-24-18(23)14-8-5-9-15(10-14)20-17(22)11-16(21)19-12-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,19,21)(H,20,22)
InChIKeyFZPJYYPYMHLHMM-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.12
Rot. Bonds6

About methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate

methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108945310) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
PubChem CID108945310
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)NCc2ccccc2)c1
InChIInChI=1S/C18H18N2O4/c1-24-18(23)14-8-5-9-15(10-14)20-17(22)11-16(21)19-12-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,19,21)(H,20,22)
InChIKeyFZPJYYPYMHLHMM-UHFFFAOYSA-N
XLogP2.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-(3-acetylphenyl)-N-benzylpropanediamide
CID 108945305
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
CID 108951245
methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
methyl 4-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54817135
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
CID 108955494
methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate
CID 108947389
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate
CID 28638820
methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956359
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate (CID 108945310) is methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CC(=O)NCc2ccccc2)c1.
What is the InChIKey of methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is FZPJYYPYMHLHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-24-18(23)14-8-5-9-15(10-14)20-17(22)11-16(21)19-12-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,19,21)(H,20,22).
What are the key properties of methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate?
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 326.35 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108945310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).