2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid

C15H21NO4 — CID 107734007

IUPAC2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)c1cccc(O)c1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-4-15(5-2,14(19)20)10-13(18)16(3)11-7-6-8-12(17)9-11/h6-9,17H,4-5,10H2,1-3H3,(H,19,20)
InChIKeySZMJWPOPXKAMFI-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.64
Rot. Bonds6

About 2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid

2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid (PubChem CID 107734007) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid
PubChem CID107734007
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)c1cccc(O)c1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-4-15(5-2,14(19)20)10-13(18)16(3)11-7-6-8-12(17)9-11/h6-9,17H,4-5,10H2,1-3H3,(H,19,20)
InChIKeySZMJWPOPXKAMFI-UHFFFAOYSA-N
XLogP2.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-diethyl-4-[methyl(pyridin-4-yl)amino]-4-oxobutanoic acid
CID 106934627
N-(3-hydroxyphenyl)-N-methylpentanamide
CID 107735913
(3-hydroxyphenyl)-methylcarbamic acid
CID 20544632
N-(3-hydroxyphenyl)-N-methylnonanamide
CID 107736082
3-amino-N-(3-hydroxyphenyl)-N-methylpentanamide
CID 107734648
ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate
CID 107734000
N-(3-hydroxyphenyl)-N,4-dimethylpentanamide
CID 107735895
2-(3-bromophenyl)-N-(3-hydroxyphenyl)-N-methylacetamide
CID 107735949
2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 107737206
4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 115165263
2-amino-N-(3-hydroxyphenyl)-N,2-dimethylpropanamide
CID 107734712
(2S)-2-amino-N-(3-hydroxyphenyl)-N-methylbutanamide
CID 107734784

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid (CID 107734007) is 2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid is CCC(CC)(CC(=O)N(C)c1cccc(O)c1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid?
The InChIKey is SZMJWPOPXKAMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-15(5-2,14(19)20)10-13(18)16(3)11-7-6-8-12(17)9-11/h6-9,17H,4-5,10H2,1-3H3,(H,19,20).
What are the key properties of 2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid?
2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 107734007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).