methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate

C19H20N2O4 — CID 28638820

IUPACmethyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H20N2O4/c1-25-18(23)11-10-17(22)21-16-9-5-8-15(12-16)19(24)20-13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,20,24)(H,21,22)
InChIKeyAIEACUMGNKSACX-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.51
Rot. Bonds7

About methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate

methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate (PubChem CID 28638820) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate
PubChem CID28638820
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H20N2O4/c1-25-18(23)11-10-17(22)21-16-9-5-8-15(12-16)19(24)20-13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,20,24)(H,21,22)
InChIKeyAIEACUMGNKSACX-UHFFFAOYSA-N
XLogP2.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216
methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
methyl 4-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54817135
N-ethyl-3-(3-phenylpropanoylamino)benzamide
CID 17230644
N-benzyl-3-(pentanoylcarbamothioylamino)benzamide
CID 28639041
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide
CID 17262330
N-benzyl-3-[[2-(4-phenylphenoxy)acetyl]amino]benzamide
CID 28638866
N-benzyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 28638755
[3-[[3-(3-phenylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929114
methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate
CID 17202291
N-benzyl-3-[[2-(4-propan-2-yloxyanilino)acetyl]amino]benzamide
CID 54822226

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate (CID 28638820) is methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1.
What is the InChIKey of methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate?
The InChIKey is AIEACUMGNKSACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-25-18(23)11-10-17(22)21-16-9-5-8-15(12-16)19(24)20-13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,20,24)(H,21,22).
What are the key properties of methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate?
methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate has a molecular weight of 340.38 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 28638820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).