2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid

C15H19NO2 — CID 82294751

IUPAC2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid
SMILESCc1ccc(C)c(N2CCC(=CC(=O)O)CC2)c1
InChIInChI=1S/C15H19NO2/c1-11-3-4-12(2)14(9-11)16-7-5-13(6-8-16)10-15(17)18/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)
InChIKeyWRHDEEQKXMHUDH-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.91
Rot. Bonds2

About 2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid

2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid (PubChem CID 82294751) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid
PubChem CID82294751
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid
SMILESCc1ccc(C)c(N2CCC(=CC(=O)O)CC2)c1
InChIInChI=1S/C15H19NO2/c1-11-3-4-12(2)14(9-11)16-7-5-13(6-8-16)10-15(17)18/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)
InChIKeyWRHDEEQKXMHUDH-UHFFFAOYSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(2,5-dimethylphenyl)piperidine-4-carboxylic acid
CID 117011771
3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
CID 53214082
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenylethanone
CID 113075441
3-(2,5-dimethylphenyl)-3,9-diazaspiro[5.5]undecane
CID 117028752
1-(2,5-dimethylphenyl)-4-(hydroxymethyl)piperidin-4-ol
CID 143566862
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113075462
5-(2,5-dimethylphenyl)-1,2,5-thiadiazepane 1,1-dioxide
CID 117014341
methyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate
CID 82090496
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 71173381
[1-(2,5-dimethylphenyl)-4-(methylamino)piperidin-4-yl]methanol
CID 117012043
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N,N-diethylacetamide
CID 1439313
1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 117021749

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid (CID 82294751) is 2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid is Cc1ccc(C)c(N2CCC(=CC(=O)O)CC2)c1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid?
The InChIKey is WRHDEEQKXMHUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11-3-4-12(2)14(9-11)16-7-5-13(6-8-16)10-15(17)18/h3-4,9-10H,5-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid?
2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid has a molecular weight of 245.32 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid is sourced from PubChem (CID 82294751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).