3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid

C14H19NO3 — CID 82320537

IUPAC3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid
SMILESCC(=O)N(CC(C)C(=O)O)c1cc(C)cc(C)c1
InChIInChI=1S/C14H19NO3/c1-9-5-10(2)7-13(6-9)15(12(4)16)8-11(3)14(17)18/h5-7,11H,8H2,1-4H3,(H,17,18)
InChIKeySWSQFFRVUXPPAH-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.38
Rot. Bonds4

About 3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid

3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid (PubChem CID 82320537) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid
PubChem CID82320537
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid
SMILESCC(=O)N(CC(C)C(=O)O)c1cc(C)cc(C)c1
InChIInChI=1S/C14H19NO3/c1-9-5-10(2)7-13(6-9)15(12(4)16)8-11(3)14(17)18/h5-7,11H,8H2,1-4H3,(H,17,18)
InChIKeySWSQFFRVUXPPAH-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid
CID 82320541
3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid
CID 82320539
3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid
CID 82321467
2-(N-acetyl-3,5-dimethylanilino)-N-(2-methylpropyl)acetamide
CID 113168434
3-(N-(2-methoxyacetyl)-3-methylanilino)-2-methylpropanoic acid
CID 82321836
N-(3,5-dimethylphenyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
CID 113058034
2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid
CID 82321596
3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321017
3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid
CID 28764889
2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319662
3-[2-methoxy-5-methyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321051
2-(N-acetyl-3,5-dimethylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 113168537

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid (CID 82320537) is 3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid is CC(=O)N(CC(C)C(=O)O)c1cc(C)cc(C)c1.
What is the InChIKey of 3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid?
The InChIKey is SWSQFFRVUXPPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-5-10(2)7-13(6-9)15(12(4)16)8-11(3)14(17)18/h5-7,11H,8H2,1-4H3,(H,17,18).
What are the key properties of 3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid?
3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82320537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).