2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid

C16H21NO4 — CID 119133786

IUPAC2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid
SMILESC=C(C)COc1cccc(NC(=O)CC(C)(C)C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11(2)10-21-13-7-5-6-12(8-13)17-14(18)9-16(3,4)15(19)20/h5-8H,1,9-10H2,2-4H3,(H,17,18)(H,19,20)
InChIKeyPFEHAJPWJVEEOV-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.08
Rot. Bonds7

About 2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid

2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid (PubChem CID 119133786) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid
PubChem CID119133786
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid
SMILESC=C(C)COc1cccc(NC(=O)CC(C)(C)C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11(2)10-21-13-7-5-6-12(8-13)17-14(18)9-16(3,4)15(19)20/h5-8H,1,9-10H2,2-4H3,(H,17,18)(H,19,20)
InChIKeyPFEHAJPWJVEEOV-UHFFFAOYSA-N
XLogP3.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methylprop-2-enoxy)anilino]-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54824411
2-(3-ethoxyanilino)-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54826557
N-(3-methoxyphenyl)-2-[3-(2-methylprop-2-enoxy)anilino]acetamide
CID 54825899
2-cyano-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 168520883
2-(3-chloroanilino)-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54809113
2-(4-chloroanilino)-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54810204
N-[3-(2-methylprop-2-enoxy)phenyl]-2-(3-propoxyanilino)acetamide
CID 54824758
N-[3-(2-methylprop-2-enoxy)phenyl]-2-(4-propan-2-yloxyanilino)acetamide
CID 54822286
N-(3-methoxyphenyl)-2-[4-(2-methylprop-2-enoxy)anilino]acetamide
CID 54824578
2-[2-(2-methylprop-2-enoxy)anilino]-N-[3-(2-phenoxyethoxy)phenyl]acetamide
CID 54826186
2-(2-ethyl-6-methylanilino)-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54819355
2-[4-(2-methylprop-2-enoxy)anilino]-N-(3-propoxyphenyl)acetamide
CID 54824311

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid (CID 119133786) is 2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid is C=C(C)COc1cccc(NC(=O)CC(C)(C)C(=O)O)c1.
What is the InChIKey of 2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid?
The InChIKey is PFEHAJPWJVEEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)10-21-13-7-5-6-12(8-13)17-14(18)9-16(3,4)15(19)20/h5-8H,1,9-10H2,2-4H3,(H,17,18)(H,19,20).
What are the key properties of 2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid?
2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid has a molecular weight of 291.35 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 119133786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).