3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid

C18H27NO2 — CID 65072129

IUPAC3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(C(C)N2CCCC(CCC(=O)O)C2)c(C)c1
InChIInChI=1S/C18H27NO2/c1-13-6-8-17(14(2)11-13)15(3)19-10-4-5-16(12-19)7-9-18(20)21/h6,8,11,15-16H,4-5,7,9-10,12H2,1-3H3,(H,20,21)
InChIKeyPILAYTPQLPQCRW-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.94
Rot. Bonds5

About 3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid

3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid (PubChem CID 65072129) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid
PubChem CID65072129
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(C(C)N2CCCC(CCC(=O)O)C2)c(C)c1
InChIInChI=1S/C18H27NO2/c1-13-6-8-17(14(2)11-13)15(3)19-10-4-5-16(12-19)7-9-18(20)21/h6,8,11,15-16H,4-5,7,9-10,12H2,1-3H3,(H,20,21)
InChIKeyPILAYTPQLPQCRW-UHFFFAOYSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic 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-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65071978
3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65072375
3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid
CID 117002672
3-[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 65072325
3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid
CID 104654096
3-[1-(1-cyclopropylethyl)piperidin-3-yl]propanoic acid
CID 65071823
3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101313
2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid
CID 65069876
3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid
CID 107711629
3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540
3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid
CID 122101015
3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 122101094

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid (CID 65072129) is 3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid is Cc1ccc(C(C)N2CCCC(CCC(=O)O)C2)c(C)c1.
What is the InChIKey of 3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid?
The InChIKey is PILAYTPQLPQCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-6-8-17(14(2)11-13)15(3)19-10-4-5-16(12-19)7-9-18(20)21/h6,8,11,15-16H,4-5,7,9-10,12H2,1-3H3,(H,20,21).
What are the key properties of 3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid?
3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid has a molecular weight of 289.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 65072129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).