2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid

C26H35NO3 — CID 168867859

IUPAC2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCc1ccc(CCCN2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)c(C)c1
InChIInChI=1S/C26H35NO3/c1-19-12-13-21(20(2)16-19)9-6-14-27-15-7-10-23(18-27)22-8-5-11-24(17-22)30-26(3,4)25(28)29/h5,8,11-13,16-17,23H,6-7,9-10,14-15,18H2,1-4H3,(H,28,29)
InChIKeyRAZRRLSLQYGQEN-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.36
Rot. Bonds8

About 2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid

2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 168867859) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is 2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
PubChem CID168867859
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCc1ccc(CCCN2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)c(C)c1
InChIInChI=1S/C26H35NO3/c1-19-12-13-21(20(2)16-19)9-6-14-27-15-7-10-23(18-27)22-8-5-11-24(17-22)30-26(3,4)25(28)29/h5,8,11-13,16-17,23H,6-7,9-10,14-15,18H2,1-4H3,(H,28,29)
InChIKeyRAZRRLSLQYGQEN-UHFFFAOYSA-N
XLogP5.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid
CID 18448442
2-methyl-2-[3-[1-(3-piperidin-1-ylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11697032
2-methyl-2-[3-[1-(3-phenylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11646898
2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid
CID 68883968
2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 11582420
(3S)-3-(3-methoxyphenyl)-1-(3-phenylpropyl)piperidine
CID 54564163
2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 10094616
2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10344341
2-methyl-2-[3-[(3S)-1-(4-propan-2-ylphenoxy)carbonylpiperidin-3-yl]phenoxy]propanoic acid
CID 10320203
2-methyl-2-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10433319
2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10388494
[3-(1-propylpiperidin-3-yl)phenyl] 2,2-dimethylpropanoate
CID 23045628

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid (CID 168867859) is 2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid is Cc1ccc(CCCN2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)c(C)c1.
What is the InChIKey of 2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is RAZRRLSLQYGQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-19-12-13-21(20(2)16-19)9-6-14-27-15-7-10-23(18-27)22-8-5-11-24(17-22)30-26(3,4)25(28)29/h5,8,11-13,16-17,23H,6-7,9-10,14-15,18H2,1-4H3,(H,28,29).
What are the key properties of 2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 409.57 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 168867859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).