2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid

C19H21NO4 — CID 119240384

IUPAC2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid
SMILESCc1cc(NC(=O)CCCOCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C19H21NO4/c1-14-12-16(9-10-17(14)19(22)23)20-18(21)8-5-11-24-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,20,21)(H,22,23)
InChIKeyWJPWHVFXHDCPIC-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.63
Rot. Bonds8

About 2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid

2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid (PubChem CID 119240384) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid
PubChem CID119240384
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid
SMILESCc1cc(NC(=O)CCCOCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C19H21NO4/c1-14-12-16(9-10-17(14)19(22)23)20-18(21)8-5-11-24-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,20,21)(H,22,23)
InChIKeyWJPWHVFXHDCPIC-UHFFFAOYSA-N
XLogP3.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.63
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-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid
CID 119240265
5-phenylmethoxy-N-(2,4,6-trimethylphenyl)pentanamide
CID 142735482
2-(4-phenylmethoxybutanoylamino)pyridine-3-carboxylic acid
CID 23151222
3-(3-phenylmethoxypropanoylamino)benzoic acid
CID 150361696
2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid
CID 119240293
5-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid
CID 119255160
N-(3-amino-2-methylphenyl)-4-phenylmethoxybutanamide
CID 16784272
N-benzyl-4-phenylmethoxybutanamide
CID 15396752
2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid
CID 119179002
2-bromo-5-(4-ethoxybutanoylamino)benzoic acid
CID 113281018
2-methyl-4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]benzoic acid
CID 119240314
2-oxo-5-phenylmethoxypentanal
CID 166844444

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid?
The IUPAC name of 2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid (CID 119240384) is 2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid.
What is the SMILES notation for 2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid?
The canonical SMILES for 2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid is Cc1cc(NC(=O)CCCOCc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid?
The InChIKey is WJPWHVFXHDCPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-14-12-16(9-10-17(14)19(22)23)20-18(21)8-5-11-24-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid?
2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid is sourced from PubChem (CID 119240384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).