methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate

C16H23NO4 — CID 62012473

IUPACmethyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate
SMILESCCOc1ccc(C(C)=O)cc1CN(C)CCC(=O)OC
InChIInChI=1S/C16H23NO4/c1-5-21-15-7-6-13(12(2)18)10-14(15)11-17(3)9-8-16(19)20-4/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyRLOOLWIPSUPTQK-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.28
Rot. Bonds8

About methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate

methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate (PubChem CID 62012473) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate
PubChem CID62012473
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate
SMILESCCOc1ccc(C(C)=O)cc1CN(C)CCC(=O)OC
InChIInChI=1S/C16H23NO4/c1-5-21-15-7-6-13(12(2)18)10-14(15)11-17(3)9-8-16(19)20-4/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyRLOOLWIPSUPTQK-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-ethoxy-3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanone
CID 60683609
1-[3-[[2-aminoethyl(methyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 62687564
2-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]acetic acid
CID 43442595
methyl 3-[(2-ethoxyphenyl)methyl-methylamino]propanoate
CID 60965925
1-[3-[[cyclopropylmethyl(methyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 54880473
3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid
CID 61009502
2-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 9252847
1-[4-ethoxy-3-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone
CID 112812859
1-[3-[[3-hydroxybutyl(methyl)amino]methyl]-4-methoxyphenyl]ethanone
CID 115665994
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 31545573
1-[3-[[azetidin-3-yl(ethyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 66182584

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate (CID 62012473) is methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate is CCOc1ccc(C(C)=O)cc1CN(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate?
The InChIKey is RLOOLWIPSUPTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-21-15-7-6-13(12(2)18)10-14(15)11-17(3)9-8-16(19)20-4/h6-7,10H,5,8-9,11H2,1-4H3.
What are the key properties of methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate?
methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate has a molecular weight of 293.36 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 62012473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).