1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid

C24H31NO3 — CID 3055345

IUPAC1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCCCOc2ccccc2CCc2ccccc2)CC1
InChIInChI=1S/C24H31NO3/c26-24(27)22-14-17-25(18-15-22)16-6-7-19-28-23-11-5-4-10-21(23)13-12-20-8-2-1-3-9-20/h1-5,8-11,22H,6-7,12-19H2,(H,26,27)
InChIKeyRKZIPMSYEREZRR-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.43
Rot. Bonds10

About 1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid

1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid (PubChem CID 3055345) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid
PubChem CID3055345
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCCCOc2ccccc2CCc2ccccc2)CC1
InChIInChI=1S/C24H31NO3/c26-24(27)22-14-17-25(18-15-22)16-6-7-19-28-23-11-5-4-10-21(23)13-12-20-8-2-1-3-9-20/h1-5,8-11,22H,6-7,12-19H2,(H,26,27)
InChIKeyRKZIPMSYEREZRR-UHFFFAOYSA-N
XLogP4.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.43
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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Related Compounds

SC 57461
CID 9820433
N-[3-(4-Benzylphenoxy)propyl]-N-Methyl-Beta-Alanine
CID 9820434
1-[2-(2-Benzyl-phenoxy)-ethyl]-piperidine
CID 44396220
1-Butanamine, N,N-dimethyl-4-(2-(2-(2-methoxyphenyl)ethyl)phenoxy)-, hydrochloride
CID 3055327
4-Piperidinecarboxamide, 1-(4-(2-(2-phenylethyl)phenoxy)butyl)-
CID 3055325
3-Piperidinecarboxamide, 1-(4-(2-(2-phenylethyl)phenoxy)butyl)-
CID 3055326
1-Methyl-3-(2-(4-(3-methoxyphenyl)butyl)phenoxymethyl)piperidine
CID 10001250
3-[6-[(E)-2-(2-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 56599384
4-{2-[2-(2-Biphenylyloxy)ethoxy]ethyl}morpholine oxalate
CID 2923755
3-[3,4-Dimethyl-1-(3-phenoxy-propyl)-piperidin-4-yl]-phenol
CID 10315157
Ethyl 1-(3-phenoxybenzyl)-4-piperidinecarboxylate
CID 792361
2-Isopropylphenyl 4-(1-piperidinyl)butyl ether
CID 1825301

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid (CID 3055345) is 1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CCCCOc2ccccc2CCc2ccccc2)CC1.
What is the InChIKey of 1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid?
The InChIKey is RKZIPMSYEREZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c26-24(27)22-14-17-25(18-15-22)16-6-7-19-28-23-11-5-4-10-21(23)13-12-20-8-2-1-3-9-20/h1-5,8-11,22H,6-7,12-19H2,(H,26,27).
What are the key properties of 1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid?
1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid has a molecular weight of 381.52 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3055345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).