1-[(4-hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid

C20H31NO3 — CID 46872872

IUPAC1-[(4-hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid
SMILESCCCCCCOc1ccc(CN2CCC(C(=O)O)C(C)C2)cc1
InChIInChI=1S/C20H31NO3/c1-3-4-5-6-13-24-18-9-7-17(8-10-18)15-21-12-11-19(20(22)23)16(2)14-21/h7-10,16,19H,3-6,11-15H2,1-2H3,(H,22,23)
InChIKeyYYNLKBPWZNTDGI-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.19
Rot. Bonds9

About 1-[(4-hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid

1-[(4-hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid (PubChem CID 46872872) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 1-[(4-hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid
PubChem CID46872872
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name1-[(4-hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid
SMILESCCCCCCOc1ccc(CN2CCC(C(=O)O)C(C)C2)cc1
InChIInChI=1S/C20H31NO3/c1-3-4-5-6-13-24-18-9-7-17(8-10-18)15-21-12-11-19(20(22)23)16(2)14-21/h7-10,16,19H,3-6,11-15H2,1-2H3,(H,22,23)
InChIKeyYYNLKBPWZNTDGI-UHFFFAOYSA-N
XLogP4.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid (CID 46872872) is 1-[(4-hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid is CCCCCCOc1ccc(CN2CCC(C(=O)O)C(C)C2)cc1.
What is the InChIKey of 1-[(4-hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid?
The InChIKey is YYNLKBPWZNTDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-3-4-5-6-13-24-18-9-7-17(8-10-18)15-21-12-11-19(20(22)23)16(2)14-21/h7-10,16,19H,3-6,11-15H2,1-2H3,(H,22,23).
What are the key properties of 1-[(4-hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid?
1-[(4-hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid has a molecular weight of 333.47 g/mol, XLogP of 4.19, 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]-3-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 46872872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).