3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid

C16H23NO4 — CID 61009502

IUPAC3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid
SMILESCCOc1ccc(C(C)=O)cc1CN(CC)CCC(=O)O
InChIInChI=1S/C16H23NO4/c1-4-17(9-8-16(19)20)11-14-10-13(12(3)18)6-7-15(14)21-5-2/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyDHNWTUNSLDFCHG-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.58
Rot. Bonds9

About 3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid

3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid (PubChem CID 61009502) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid
PubChem CID61009502
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid
SMILESCCOc1ccc(C(C)=O)cc1CN(CC)CCC(=O)O
InChIInChI=1S/C16H23NO4/c1-4-17(9-8-16(19)20)11-14-10-13(12(3)18)6-7-15(14)21-5-2/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyDHNWTUNSLDFCHG-UHFFFAOYSA-N
XLogP2.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]propanoate
CID 62012473
2-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]acetic acid
CID 43442595
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
3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid
CID 84754920
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581
3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
CID 61010059
1-[3-[[azetidin-3-yl(ethyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 66182584
1-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]ethanone
CID 62052414
1-[3-[[cyclopropylmethyl(methyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 54880473
3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 61481727
3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61009362

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid (CID 61009502) is 3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid is CCOc1ccc(C(C)=O)cc1CN(CC)CCC(=O)O.
What is the InChIKey of 3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid?
The InChIKey is DHNWTUNSLDFCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-17(9-8-16(19)20)11-14-10-13(12(3)18)6-7-15(14)21-5-2/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of 3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid?
3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid is sourced from PubChem (CID 61009502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).