methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate

C20H22N2O4 — CID 108947389

IUPACmethyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate
SMILESCCN(Cc1ccccc1)C(=O)CC(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C20H22N2O4/c1-3-22(14-15-8-5-4-6-9-15)19(24)13-18(23)21-17-11-7-10-16(12-17)20(25)26-2/h4-12H,3,13-14H2,1-2H3,(H,21,23)
InChIKeyOHDFSPVYSHDAPG-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.85
Rot. Bonds7

About methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate

methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108947389) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate
PubChem CID108947389
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate
SMILESCCN(Cc1ccccc1)C(=O)CC(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C20H22N2O4/c1-3-22(14-15-8-5-4-6-9-15)19(24)13-18(23)21-17-11-7-10-16(12-17)20(25)26-2/h4-12H,3,13-14H2,1-2H3,(H,21,23)
InChIKeyOHDFSPVYSHDAPG-UHFFFAOYSA-N
XLogP2.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-[benzyl(ethyl)amino]-2-oxoethyl]amino]benzoate
CID 108999033
methyl 3-[3-[benzyl(ethyl)amino]propanoylamino]benzoate
CID 109023114
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
N-benzyl-N-ethyl-3-(propanoylamino)benzamide
CID 17309573
N'-benzyl-N-(3,5-dimethylphenyl)-N'-ethylpropanediamide
CID 108947341
methyl 3-[[2-[benzyl(propan-2-yl)amino]acetyl]amino]benzoate
CID 33097599
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
CID 108951245
N'-benzyl-N-(4-tert-butylphenyl)-N'-ethylpropanediamide
CID 108947354
[2-(dibenzylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 7842609
methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate
CID 113164089
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate (CID 108947389) is methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate is CCN(Cc1ccccc1)C(=O)CC(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is OHDFSPVYSHDAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-22(14-15-8-5-4-6-9-15)19(24)13-18(23)21-17-11-7-10-16(12-17)20(25)26-2/h4-12H,3,13-14H2,1-2H3,(H,21,23).
What are the key properties of methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate?
methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108947389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).