4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid

C14H19NO4 — CID 62623223

IUPAC4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
SMILESCc1ccc(C(=O)O)c(OCCC(=O)NC(C)C)c1
InChIInChI=1S/C14H19NO4/c1-9(2)15-13(16)6-7-19-12-8-10(3)4-5-11(12)14(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeySOLMDJAFFPDESM-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.99
Rot. Bonds6

About 4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid

4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid (PubChem CID 62623223) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
PubChem CID62623223
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
SMILESCc1ccc(C(=O)O)c(OCCC(=O)NC(C)C)c1
InChIInChI=1S/C14H19NO4/c1-9(2)15-13(16)6-7-19-12-8-10(3)4-5-11(12)14(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeySOLMDJAFFPDESM-UHFFFAOYSA-N
XLogP1.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-formyl-4-methylphenoxy)-N-propan-2-ylpropanamide
CID 55204374
4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63892228
(2R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]propanoic acid
CID 54991126
4-amino-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzamide
CID 106955525
(2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid
CID 104964545
2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
CID 63050942
2-(3-ethoxypropoxy)-4-methylbenzoic acid
CID 65176172
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylphenoxy]-N-propan-2-ylacetamide
CID 55245922

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid?
The IUPAC name of 4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid (CID 62623223) is 4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid.
What is the SMILES notation for 4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid?
The canonical SMILES for 4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid is Cc1ccc(C(=O)O)c(OCCC(=O)NC(C)C)c1.
What is the InChIKey of 4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid?
The InChIKey is SOLMDJAFFPDESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)15-13(16)6-7-19-12-8-10(3)4-5-11(12)14(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid?
4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid is sourced from PubChem (CID 62623223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).