ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate

C15H21NO4 — CID 60636296

IUPACethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C)Cc1cccc(OC)c1
InChIInChI=1S/C15H21NO4/c1-4-20-15(18)9-8-14(17)16(2)11-12-6-5-7-13(10-12)19-3/h5-7,10H,4,8-9,11H2,1-3H3
InChIKeyDGXATSHILXKYTA-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.00
Rot. Bonds7

About ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate

ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate (PubChem CID 60636296) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate
PubChem CID60636296
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C)Cc1cccc(OC)c1
InChIInChI=1S/C15H21NO4/c1-4-20-15(18)9-8-14(17)16(2)11-12-6-5-7-13(10-12)19-3/h5-7,10H,4,8-9,11H2,1-3H3
InChIKeyDGXATSHILXKYTA-UHFFFAOYSA-N
XLogP2.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271
(2S)-2-amino-N'-[(3-methoxyphenyl)methyl]-N'-methylpentanediamide
CID 58987433
ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate
CID 82768923
2-(4-ethoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 84601116
2-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78762272
N-[(3-methoxyphenyl)methyl]-N-methyl-2-(propylamino)acetamide
CID 60648313
2-(1-aminocyclohexyl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 64684867
2-amino-N-[(3-methoxyphenyl)methyl]-N-methylbutanamide
CID 54869166
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 9346946
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]-N-methylpentanamide
CID 93367197

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate (CID 60636296) is ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(C)Cc1cccc(OC)c1.
What is the InChIKey of ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate?
The InChIKey is DGXATSHILXKYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-20-15(18)9-8-14(17)16(2)11-12-6-5-7-13(10-12)19-3/h5-7,10H,4,8-9,11H2,1-3H3.
What are the key properties of ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate?
ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate has a molecular weight of 279.34 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate is sourced from PubChem (CID 60636296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).