4-[2-(2-methylphenoxy)butanoylamino]benzoic acid

C18H19NO4 — CID 54854325

IUPAC4-[2-(2-methylphenoxy)butanoylamino]benzoic acid
SMILESCCC(Oc1ccccc1C)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19NO4/c1-3-15(23-16-7-5-4-6-12(16)2)17(20)19-14-10-8-13(9-11-14)18(21)22/h4-11,15H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRZDHDGQFPNMQDJ-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.49
Rot. Bonds6

About 4-[2-(2-methylphenoxy)butanoylamino]benzoic acid

4-[2-(2-methylphenoxy)butanoylamino]benzoic acid (PubChem CID 54854325) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-[2-(2-methylphenoxy)butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-methylphenoxy)butanoylamino]benzoic acid
PubChem CID54854325
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name4-[2-(2-methylphenoxy)butanoylamino]benzoic acid
SMILESCCC(Oc1ccccc1C)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19NO4/c1-3-15(23-16-7-5-4-6-12(16)2)17(20)19-14-10-8-13(9-11-14)18(21)22/h4-11,15H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRZDHDGQFPNMQDJ-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

4-tert-butyl-N-[4-[2-(2-methylphenoxy)butanoylamino]phenyl]benzamide
CID 17235025
N,N-diethyl-4-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzamide
CID 42579514
4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid
CID 54855905
2-(2-methylphenoxy)-N-[2-[2-(2-methylphenoxy)butanoylamino]phenyl]butanamide
CID 4932214
(2R)-2-(2-methylphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 94027340
N-[4-(3-methylbutoxy)phenyl]-2-(2-methylphenoxy)butanamide
CID 4949864
2-(2-methylphenoxy)-N-[4-[methyl(phenyl)sulfamoyl]phenyl]butanamide
CID 4931944
N-(4-cyclopentyloxyphenyl)-2-(2-methylphenoxy)butanamide
CID 132653358
(2S)-N-(3-fluorophenyl)-2-(2-methylphenoxy)butanamide
CID 92686201
N-(3-aminophenyl)-2-(2-methylphenoxy)butanamide
CID 46735775
2-(2-methylphenoxy)-N-pyridin-3-ylbutanamide
CID 46771486
N-(3-amino-4-chlorophenyl)-2-(2-methylphenoxy)butanamide
CID 46735826

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylphenoxy)butanoylamino]benzoic acid?
The IUPAC name of 4-[2-(2-methylphenoxy)butanoylamino]benzoic acid (CID 54854325) is 4-[2-(2-methylphenoxy)butanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-(2-methylphenoxy)butanoylamino]benzoic acid?
The canonical SMILES for 4-[2-(2-methylphenoxy)butanoylamino]benzoic acid is CCC(Oc1ccccc1C)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-methylphenoxy)butanoylamino]benzoic acid?
The InChIKey is RZDHDGQFPNMQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-15(23-16-7-5-4-6-12(16)2)17(20)19-14-10-8-13(9-11-14)18(21)22/h4-11,15H,3H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[2-(2-methylphenoxy)butanoylamino]benzoic acid?
4-[2-(2-methylphenoxy)butanoylamino]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 4-[2-(2-methylphenoxy)butanoylamino]benzoic acid is sourced from PubChem (CID 54854325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).