4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid

C15H21NO4 — CID 119133691

IUPAC4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCOc1ccccc1CNC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C15H21NO4/c1-4-20-12-8-6-5-7-11(12)10-16-13(17)9-15(2,3)14(18)19/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyMKYDJFAEUIJFJU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.20
Rot. Bonds7

About 4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid

4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 119133691) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID119133691
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCOc1ccccc1CNC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C15H21NO4/c1-4-20-12-8-6-5-7-11(12)10-16-13(17)9-15(2,3)14(18)19/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyMKYDJFAEUIJFJU-UHFFFAOYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethoxyphenyl)-2,2-dimethylpropanoic acid
CID 82286918
2-amino-N-[(2-ethoxyphenyl)methyl]acetamide;hydrochloride
CID 119279613
3-amino-N-[(2-ethoxyphenyl)methyl]propanamide
CID 82677450
N-[(2-ethoxyphenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 46778184
N-[(2-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 38009470
2-[(2-ethoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619758
3-amino-N-[(2-ethoxyphenyl)methyl]butanamide;hydrochloride
CID 119705310
N-[2-(2-ethoxyphenyl)ethyl]-3-hydroxy-3-phenylbutanamide
CID 110025226
3-[2-ethoxy-6-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79629790
3-(2-ethoxyphenoxy)-2,2-dimethylpropanoic acid
CID 20985587
1-[(2-ethoxyphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338222
2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
CID 53095874

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 119133691) is 4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid is CCOc1ccccc1CNC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is MKYDJFAEUIJFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-20-12-8-6-5-7-11(12)10-16-13(17)9-15(2,3)14(18)19/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 119133691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).