1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine

C26H49N — CID 166678630

IUPAC1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine
SMILESCCCCCCC(CCC)C1CC2(C1)CC(C1CCN(CCCC)CC1)C2
InChIInChI=1S/C26H49N/c1-4-7-9-10-12-22(11-6-3)24-18-26(19-24)20-25(21-26)23-13-16-27(17-14-23)15-8-5-2/h22-25H,4-21H2,1-3H3
InChIKeyBNJXFVNFOJSCCV-UHFFFAOYSA-N
MW375.69 g/mol
LogP7.69
Rot. Bonds12

About 1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine

1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine (PubChem CID 166678630) has the molecular formula C26H49N and a molecular weight of 375.69 g/mol. Its IUPAC name is 1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine.

Molecular Properties

Compound Name1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine
PubChem CID166678630
Molecular FormulaC26H49N
Molecular Weight375.69 g/mol
Exact Mass375.39
IUPAC Name1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine
SMILESCCCCCCC(CCC)C1CC2(C1)CC(C1CCN(CCCC)CC1)C2
InChIInChI=1S/C26H49N/c1-4-7-9-10-12-22(11-6-3)24-18-26(19-24)20-25(21-26)23-13-16-27(17-14-23)15-8-5-2/h22-25H,4-21H2,1-3H3
InChIKeyBNJXFVNFOJSCCV-UHFFFAOYSA-N
XLogP7.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.69
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4-(1-bromoethyl)-1-heptylpiperidine
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1-(1-nonylpyrrolidin-3-yl)ethanamine
CID 113360760
1-(1-hexylpiperidin-4-yl)ethanamine
CID 63595820
1-(1-heptylpiperidin-4-yl)ethanol
CID 103688705
4-butyl-1-octylpiperidine
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CID 175874831

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine?
The IUPAC name of 1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine (CID 166678630) is 1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine.
What is the SMILES notation for 1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine?
The canonical SMILES for 1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine is CCCCCCC(CCC)C1CC2(C1)CC(C1CCN(CCCC)CC1)C2.
What is the InChIKey of 1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine?
The InChIKey is BNJXFVNFOJSCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N/c1-4-7-9-10-12-22(11-6-3)24-18-26(19-24)20-25(21-26)23-13-16-27(17-14-23)15-8-5-2/h22-25H,4-21H2,1-3H3.
What are the key properties of 1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine?
1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine has a molecular weight of 375.69 g/mol, XLogP of 7.69, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(2-decan-4-ylspiro[3.3]heptan-6-yl)piperidine is sourced from PubChem (CID 166678630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).