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

C16H23NO4 — CID 103497496

IUPAC4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCOc1ccc(CN(C)C(=O)C(C)C(C)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-5-21-14-8-6-13(7-9-14)10-17(4)15(18)11(2)12(3)16(19)20/h6-9,11-12H,5,10H2,1-4H3,(H,19,20)
InChIKeyRCSJIYKWHLMCOM-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.40
Rot. Bonds7

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

4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103497496) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103497496
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCOc1ccc(CN(C)C(=O)C(C)C(C)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-5-21-14-8-6-13(7-9-14)10-17(4)15(18)11(2)12(3)16(19)20/h6-9,11-12H,5,10H2,1-4H3,(H,19,20)
InChIKeyRCSJIYKWHLMCOM-UHFFFAOYSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119266766
N-[(4-ethoxyphenyl)methyl]-2-ethyl-N-methylbutanamide
CID 78780749
(2R)-2-amino-N-[(4-ethoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 79012349
2-amino-N-[(4-ethoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 76895070
2-(diethylamino)-N-[(4-ethoxyphenyl)methyl]-N-methyl-2-phenylacetamide
CID 56546435
benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55942821
4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414442
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60936656
2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid
CID 115569435
5-amino-N-[(4-ethoxyphenyl)methyl]-N,4-dimethylpentanamide
CID 82012601
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612
N-[(4-ethoxyphenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79017080

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid (CID 103497496) is 4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid is CCOc1ccc(CN(C)C(=O)C(C)C(C)C(=O)O)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is RCSJIYKWHLMCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-21-14-8-6-13(7-9-14)10-17(4)15(18)11(2)12(3)16(19)20/h6-9,11-12H,5,10H2,1-4H3,(H,19,20).
What are the key properties of 4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid?
4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103497496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).