1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine

C26H44N2O2 — CID 131729850

IUPAC1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine
SMILESCCCCc1ccc(OCCCN2CCCCC2)c(OCCCN2CCCCC2)c1
InChIInChI=1S/C26H44N2O2/c1-2-3-12-24-13-14-25(29-21-10-19-27-15-6-4-7-16-27)26(23-24)30-22-11-20-28-17-8-5-9-18-28/h13-14,23H,2-12,15-22H2,1H3
InChIKeyZCLJYNMLXWFGAI-UHFFFAOYSA-N
MW416.65 g/mol
LogP5.54
Rot. Bonds13

About 1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine

1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine (PubChem CID 131729850) has the molecular formula C26H44N2O2 and a molecular weight of 416.65 g/mol. Its IUPAC name is 1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine.

Molecular Properties

Compound Name1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine
PubChem CID131729850
Molecular FormulaC26H44N2O2
Molecular Weight416.65 g/mol
Exact Mass416.34
IUPAC Name1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine
SMILESCCCCc1ccc(OCCCN2CCCCC2)c(OCCCN2CCCCC2)c1
InChIInChI=1S/C26H44N2O2/c1-2-3-12-24-13-14-25(29-21-10-19-27-15-6-4-7-16-27)26(23-24)30-22-11-20-28-17-8-5-9-18-28/h13-14,23H,2-12,15-22H2,1H3
InChIKeyZCLJYNMLXWFGAI-UHFFFAOYSA-N
XLogP5.54
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-ethoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 61493596
3-[3-[5-[4-[3,4-bis(3-morpholin-4-ylpropoxy)phenyl]butyl]-2-(3-morpholin-4-ylpropoxy)phenoxy]propyl]-1,3-oxazinane
CID 58000804
5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline
CID 82256209
1-[2-(2-fluoro-4-propylphenoxy)ethyl]piperidine
CID 91082463
1-[3-(4-methoxy-3-propoxyphenyl)propyl]piperazine
CID 82160590
1-[3-(4-propylphenoxy)propyl]azepane
CID 91586553
2-ethoxy-4-(3-pyrrolidin-1-ylpropyl)phenol
CID 129295645
3-(3,4-diethoxyphenyl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 99958476
2-methoxy-4-[3-(3-piperidin-1-ylpropoxy)propyl]phenol
CID 11978505
1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]propan-2-amine
CID 61494131
1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidine
CID 169337129
1-[2-(2-butylphenoxy)ethyl]piperidine
CID 5129730

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine?
The IUPAC name of 1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine (CID 131729850) is 1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine.
What is the SMILES notation for 1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine?
The canonical SMILES for 1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine is CCCCc1ccc(OCCCN2CCCCC2)c(OCCCN2CCCCC2)c1.
What is the InChIKey of 1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine?
The InChIKey is ZCLJYNMLXWFGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O2/c1-2-3-12-24-13-14-25(29-21-10-19-27-15-6-4-7-16-27)26(23-24)30-22-11-20-28-17-8-5-9-18-28/h13-14,23H,2-12,15-22H2,1H3.
What are the key properties of 1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine?
1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine has a molecular weight of 416.65 g/mol, XLogP of 5.54, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine is sourced from PubChem (CID 131729850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).