ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate

C16H23NO4 — CID 115463319

IUPACethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1ccccc1CC(=O)OC
InChIInChI=1S/C16H23NO4/c1-4-21-15(18)9-10-17(2)12-14-8-6-5-7-13(14)11-16(19)20-3/h5-8H,4,9-12H2,1-3H3
InChIKeyKKTLRSHRBFRWFQ-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.79
Rot. Bonds8

About ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate

ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate (PubChem CID 115463319) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate
PubChem CID115463319
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1ccccc1CC(=O)OC
InChIInChI=1S/C16H23NO4/c1-4-21-15(18)9-10-17(2)12-14-8-6-5-7-13(14)11-16(19)20-3/h5-8H,4,9-12H2,1-3H3
InChIKeyKKTLRSHRBFRWFQ-UHFFFAOYSA-N
XLogP1.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
CID 62012016
methyl 3-[(2-ethoxyphenyl)methyl-methylamino]propanoate
CID 60965925
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410
2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313
methyl 3-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]furan-2-carboxylate
CID 62011256
ethyl 4-[2-[(dimethylamino)methyl]phenyl]butanoate
CID 159268955
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate
CID 115462370
ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate
CID 63380921
methyl 2-[2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]acetate
CID 115462912
methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate
CID 115462733

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate (CID 115463319) is ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate is CCOC(=O)CCN(C)Cc1ccccc1CC(=O)OC.
What is the InChIKey of ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate?
The InChIKey is KKTLRSHRBFRWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-21-15(18)9-10-17(2)12-14-8-6-5-7-13(14)11-16(19)20-3/h5-8H,4,9-12H2,1-3H3.
What are the key properties of ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate?
ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate has a molecular weight of 293.36 g/mol, XLogP of 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate is sourced from PubChem (CID 115463319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).