1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid

C19H29NO3 — CID 46872874

IUPAC1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCCCCCOc1ccc(CN2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C19H29NO3/c1-2-3-4-5-14-23-18-8-6-16(7-9-18)15-20-12-10-17(11-13-20)19(21)22/h6-9,17H,2-5,10-15H2,1H3,(H,21,22)
InChIKeyYSTZDNVVRVDOFQ-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.94
Rot. Bonds9

About 1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 46872874) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID46872874
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCCCCCOc1ccc(CN2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C19H29NO3/c1-2-3-4-5-14-23-18-8-6-16(7-9-18)15-20-12-10-17(11-13-20)19(21)22/h6-9,17H,2-5,10-15H2,1H3,(H,21,22)
InChIKeyYSTZDNVVRVDOFQ-UHFFFAOYSA-N
XLogP3.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 46872874) is 1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid is CCCCCCOc1ccc(CN2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is YSTZDNVVRVDOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-2-3-4-5-14-23-18-8-6-16(7-9-18)15-20-12-10-17(11-13-20)19(21)22/h6-9,17H,2-5,10-15H2,1H3,(H,21,22).
What are the key properties of 1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hexoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 46872874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).