2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid

C14H20N2O4 — CID 82256759

IUPAC2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
SMILESCCOc1ccc(C(=O)C(C)N(C)CC(=O)O)cc1N
InChIInChI=1S/C14H20N2O4/c1-4-20-12-6-5-10(7-11(12)15)14(19)9(2)16(3)8-13(17)18/h5-7,9H,4,8,15H2,1-3H3,(H,17,18)
InChIKeyBNMZXMJLSNEGSE-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.26
Rot. Bonds7

About 2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid

2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid (PubChem CID 82256759) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
PubChem CID82256759
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
SMILESCCOc1ccc(C(=O)C(C)N(C)CC(=O)O)cc1N
InChIInChI=1S/C14H20N2O4/c1-4-20-12-6-5-10(7-11(12)15)14(19)9(2)16(3)8-13(17)18/h5-7,9H,4,8,15H2,1-3H3,(H,17,18)
InChIKeyBNMZXMJLSNEGSE-UHFFFAOYSA-N
XLogP1.26
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 82256769
2-[1-(3-amino-4-ethoxyphenyl)propan-2-yl-methylamino]acetic acid
CID 82256147
1-(3-amino-4-ethoxyphenyl)-2-(tert-butylamino)propan-1-one
CID 82258520
3-amino-N-(2-amino-2-oxoethyl)-4-ethoxy-N-propan-2-ylbenzamide
CID 61093294
3-amino-4-ethoxy-N-ethyl-N-(2-methylbutyl)benzamide
CID 79477369
1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one
CID 82256734
2-methylpentyl 3-amino-4-ethoxybenzoate
CID 55055867
(3-amino-4-ethoxyphenyl)-cyclopropylmethanone
CID 82152472
1-[3-amino-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylpropan-1-one
CID 82064323
3-amino-N-(2-cyanopropyl)-4-ethoxy-N-methylbenzamide
CID 61116071
3-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-ethoxybenzamide
CID 61476191
pentan-2-yl 3-amino-4-ethoxybenzoate
CID 102983098

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid (CID 82256759) is 2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid is CCOc1ccc(C(=O)C(C)N(C)CC(=O)O)cc1N.
What is the InChIKey of 2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid?
The InChIKey is BNMZXMJLSNEGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-20-12-6-5-10(7-11(12)15)14(19)9(2)16(3)8-13(17)18/h5-7,9H,4,8,15H2,1-3H3,(H,17,18).
What are the key properties of 2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid?
2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid has a molecular weight of 280.32 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 82256759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).