4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid

C20H23NO4 — CID 119246992

IUPAC4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
SMILESCc1cccc(C(=O)NCc2ccc(OCCCC(=O)O)cc2)c1C
InChIInChI=1S/C20H23NO4/c1-14-5-3-6-18(15(14)2)20(24)21-13-16-8-10-17(11-9-16)25-12-4-7-19(22)23/h3,5-6,8-11H,4,7,12-13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyXCCOBHMSJCPXEJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.48
Rot. Bonds8

About 4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid

4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid (PubChem CID 119246992) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
PubChem CID119246992
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
SMILESCc1cccc(C(=O)NCc2ccc(OCCCC(=O)O)cc2)c1C
InChIInChI=1S/C20H23NO4/c1-14-5-3-6-18(15(14)2)20(24)21-13-16-8-10-17(11-9-16)25-12-4-7-19(22)23/h3,5-6,8-11H,4,7,12-13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyXCCOBHMSJCPXEJ-UHFFFAOYSA-N
XLogP3.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247315
4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247051
4-[4-[[(4-methoxy-2-methylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247006
4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247043
4-[4-[[(2-ethoxypyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247313
4-[4-[[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247079
4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid
CID 120527440
4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247331
4-[4-[(2-ethylbutanoylamino)methyl]phenoxy]butanoic acid
CID 119247314
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid
CID 119247435

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid (CID 119246992) is 4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid is Cc1cccc(C(=O)NCc2ccc(OCCCC(=O)O)cc2)c1C.
What is the InChIKey of 4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid?
The InChIKey is XCCOBHMSJCPXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-5-3-6-18(15(14)2)20(24)21-13-16-8-10-17(11-9-16)25-12-4-7-19(22)23/h3,5-6,8-11H,4,7,12-13H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid?
4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119246992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).