4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid

C22H27NO4 — CID 120527515

IUPAC4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
SMILESCc1cc(C)cc(CCC(=O)NCc2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C22H27NO4/c1-16-12-17(2)14-19(13-16)7-10-21(24)23-15-18-5-8-20(9-6-18)27-11-3-4-22(25)26/h5-6,8-9,12-14H,3-4,7,10-11,15H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyXQEAGFZZJDTDGN-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.80
Rot. Bonds10

About 4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid

4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid (PubChem CID 120527515) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
PubChem CID120527515
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
SMILESCc1cc(C)cc(CCC(=O)NCc2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C22H27NO4/c1-16-12-17(2)14-19(13-16)7-10-21(24)23-15-18-5-8-20(9-6-18)27-11-3-4-22(25)26/h5-6,8-9,12-14H,3-4,7,10-11,15H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyXQEAGFZZJDTDGN-UHFFFAOYSA-N
XLogP3.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.80
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-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20985014
4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247331
4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid
CID 119247210
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-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22683001
4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
CID 9151485
4-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247315
2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid
CID 120527410
4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
CID 20990989
4-(4-acetylphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 2677349
6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid
CID 120522582

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid (CID 120527515) is 4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid is Cc1cc(C)cc(CCC(=O)NCc2ccc(OCCCC(=O)O)cc2)c1.
What is the InChIKey of 4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid?
The InChIKey is XQEAGFZZJDTDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-16-12-17(2)14-19(13-16)7-10-21(24)23-15-18-5-8-20(9-6-18)27-11-3-4-22(25)26/h5-6,8-9,12-14H,3-4,7,10-11,15H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid?
4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid has a molecular weight of 369.46 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 120527515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).