3-methyl-4-(2-phenoxybutanoylamino)benzoic acid

C18H19NO4 — CID 17342639

IUPAC3-methyl-4-(2-phenoxybutanoylamino)benzoic acid
SMILESCCC(Oc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C18H19NO4/c1-3-16(23-14-7-5-4-6-8-14)17(20)19-15-10-9-13(18(21)22)11-12(15)2/h4-11,16H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyHOULEAZAONDEIL-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.49
Rot. Bonds6

About 3-methyl-4-(2-phenoxybutanoylamino)benzoic acid

3-methyl-4-(2-phenoxybutanoylamino)benzoic acid (PubChem CID 17342639) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-methyl-4-(2-phenoxybutanoylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-phenoxybutanoylamino)benzoic acid
PubChem CID17342639
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-methyl-4-(2-phenoxybutanoylamino)benzoic acid
SMILESCCC(Oc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C18H19NO4/c1-3-16(23-14-7-5-4-6-8-14)17(20)19-15-10-9-13(18(21)22)11-12(15)2/h4-11,16H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyHOULEAZAONDEIL-UHFFFAOYSA-N
XLogP3.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(4-chloro-2-methylphenyl)-2-phenoxybutanamide
CID 894853
N-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide
CID 23010621
(2R)-N-[4-methyl-2-[[(2R)-2-phenoxybutanoyl]amino]phenyl]-2-phenoxybutanamide
CID 1293024
(2R)-N-(2,5-dimethylphenyl)-2-phenoxybutanamide
CID 871725
ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate
CID 46771780
(2R)-N-(2,3-dimethylphenyl)-2-phenoxybutanamide
CID 871108
(2R)-N-(4-chloro-2-methylphenyl)-2-(3-chlorophenoxy)butanamide
CID 28632431
(2R)-N-(5-chloro-2-methylphenyl)-2-phenoxybutanamide
CID 879700
N-(2,4-dimethylphenyl)-2-naphthalen-2-yloxybutanamide
CID 53284433
4-(2-aminobutanoylamino)-3-methylbenzoic acid
CID 43714054
(2S)-N-(2-fluorophenyl)-2-phenoxybutanamide
CID 966418
3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid
CID 43358002

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-phenoxybutanoylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(2-phenoxybutanoylamino)benzoic acid (CID 17342639) is 3-methyl-4-(2-phenoxybutanoylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(2-phenoxybutanoylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(2-phenoxybutanoylamino)benzoic acid is CCC(Oc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 3-methyl-4-(2-phenoxybutanoylamino)benzoic acid?
The InChIKey is HOULEAZAONDEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-16(23-14-7-5-4-6-8-14)17(20)19-15-10-9-13(18(21)22)11-12(15)2/h4-11,16H,3H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-methyl-4-(2-phenoxybutanoylamino)benzoic acid?
3-methyl-4-(2-phenoxybutanoylamino)benzoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-phenoxybutanoylamino)benzoic acid is sourced from PubChem (CID 17342639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).