4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid

C20H23NO5 — CID 119247341

IUPAC4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
SMILESCOc1ccc(CC(=O)NCc2ccc(OCCCC(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO5/c1-25-17-8-4-15(5-9-17)13-19(22)21-14-16-6-10-18(11-7-16)26-12-2-3-20(23)24/h4-11H,2-3,12-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyHQIOJOBOJFHXCB-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.80
Rot. Bonds10

About 4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid

4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid (PubChem CID 119247341) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
PubChem CID119247341
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
SMILESCOc1ccc(CC(=O)NCc2ccc(OCCCC(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO5/c1-25-17-8-4-15(5-9-17)13-19(22)21-14-16-6-10-18(11-7-16)26-12-2-3-20(23)24/h4-11H,2-3,12-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyHQIOJOBOJFHXCB-UHFFFAOYSA-N
XLogP2.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
N-[(4-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 2569863
4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247331
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
N-[(4-methoxyphenyl)methyl]-3-phenoxypropanamide
CID 26365331
4-[4-[[(4-methoxy-2-methylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247006
N-benzyl-3-(4-methoxyphenoxy)propanamide
CID 974838
4-[4-[(2-ethylbutanoylamino)methyl]phenoxy]butanoic acid
CID 119247314
4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247051
4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247225
4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
CID 120527515
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 142729709

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid (CID 119247341) is 4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid is COc1ccc(CC(=O)NCc2ccc(OCCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid?
The InChIKey is HQIOJOBOJFHXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-25-17-8-4-15(5-9-17)13-19(22)21-14-16-6-10-18(11-7-16)26-12-2-3-20(23)24/h4-11H,2-3,12-14H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid?
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).