4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid

C15H21NO4 — CID 103496650

IUPAC4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCOc1cccc(CNC(=O)C(C)C(C)C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-4-20-13-7-5-6-12(8-13)9-16-14(17)10(2)11(3)15(18)19/h5-8,10-11H,4,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyJNSVYEXIMCJVRY-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.06
Rot. Bonds7

About 4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid

4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496650) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496650
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCOc1cccc(CNC(=O)C(C)C(C)C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-4-20-13-7-5-6-12(8-13)9-16-14(17)10(2)11(3)15(18)19/h5-8,10-11H,4,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyJNSVYEXIMCJVRY-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(3-ethoxyphenyl)methyl]-2-phenoxypropanamide
CID 94184628
(2S)-N-[(3-ethoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 92675328
3-amino-N-[(3-ethoxyphenyl)methyl]-2-methylpropanamide
CID 62671028
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
N-[(3-ethoxyphenyl)methyl]-2-(2-ethylphenoxy)propanamide
CID 46770916
(2R)-N-[(3-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)propanamide
CID 28567347
2-amino-N-[(3-ethoxyphenyl)methyl]pentanamide
CID 60872985
2-(aminomethyl)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 65230237
(2S)-2-(2,3-dimethylphenoxy)-N-[(3-ethoxyphenyl)methyl]propanamide
CID 99131504
(2S)-2-(2,4-dimethylphenoxy)-N-[(3-ethoxyphenyl)methyl]propanamide
CID 99132247
N-[(3-ethoxyphenyl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133235704
N-[(3-ethoxyphenyl)methyl]-3,3-diphenylpropanamide
CID 51606702

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid (CID 103496650) is 4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid is CCOc1cccc(CNC(=O)C(C)C(C)C(=O)O)c1.
What is the InChIKey of 4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is JNSVYEXIMCJVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-20-13-7-5-6-12(8-13)9-16-14(17)10(2)11(3)15(18)19/h5-8,10-11H,4,9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid?
4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).