4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid

C15H20BrNO4 — CID 79451102

IUPAC4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1ccc(Br)c(OC)c1)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-4-15(5-2,14(19)20)9-13(18)17-10-6-7-11(16)12(8-10)21-3/h6-8H,4-5,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyKUAURUUHIHLZHQ-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.68
Rot. Bonds7

About 4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid

4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid (PubChem CID 79451102) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid
PubChem CID79451102
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1ccc(Br)c(OC)c1)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-4-15(5-2,14(19)20)9-13(18)17-10-6-7-11(16)12(8-10)21-3/h6-8H,4-5,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyKUAURUUHIHLZHQ-UHFFFAOYSA-N
XLogP3.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid
CID 115663074
N-(4-bromo-3-methoxyphenyl)-2-ethoxyacetamide
CID 79421127
2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid
CID 82857878
N-(4-bromo-3-methoxyphenyl)-3-(tert-butylamino)propanamide
CID 82867959
N-(4-bromo-3-methoxyphenyl)-2-(ethylamino)-2-methylpropanamide
CID 82868301
6-amino-N-(4-bromo-3-methoxyphenyl)-4,4-dimethylhexanamide
CID 82867638
N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide
CID 82867900
6-amino-N-(4-bromo-3-methoxyphenyl)hexanamide
CID 82867477
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)-3-methylpentanamide
CID 113314970
N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 82867637
3,5-dibromo-N-(4-bromo-3-methoxyphenyl)benzamide
CID 107980534
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid (CID 79451102) is 4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1ccc(Br)c(OC)c1)C(=O)O.
What is the InChIKey of 4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is KUAURUUHIHLZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-4-15(5-2,14(19)20)9-13(18)17-10-6-7-11(16)12(8-10)21-3/h6-8H,4-5,9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid?
4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 358.23 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 79451102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).