4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine

C21H41NO — CID 126547259

IUPAC4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine
SMILESCCC(C)(C)CC1CCOC(CC(C)(C)CC2CCNCC2)C1
InChIInChI=1S/C21H41NO/c1-6-20(2,3)15-18-9-12-23-19(13-18)16-21(4,5)14-17-7-10-22-11-8-17/h17-19,22H,6-16H2,1-5H3
InChIKeyDHNBLEXWSLSMNK-UHFFFAOYSA-N
MW323.57 g/mol
LogP5.41
Rot. Bonds7

About 4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine

4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine (PubChem CID 126547259) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is 4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine.

Molecular Properties

Compound Name4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine
PubChem CID126547259
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Name4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine
SMILESCCC(C)(C)CC1CCOC(CC(C)(C)CC2CCNCC2)C1
InChIInChI=1S/C21H41NO/c1-6-20(2,3)15-18-9-12-23-19(13-18)16-21(4,5)14-17-7-10-22-11-8-17/h17-19,22H,6-16H2,1-5H3
InChIKeyDHNBLEXWSLSMNK-UHFFFAOYSA-N
XLogP5.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine?
The IUPAC name of 4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine (CID 126547259) is 4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine.
What is the SMILES notation for 4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine?
The canonical SMILES for 4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine is CCC(C)(C)CC1CCOC(CC(C)(C)CC2CCNCC2)C1.
What is the InChIKey of 4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine?
The InChIKey is DHNBLEXWSLSMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO/c1-6-20(2,3)15-18-9-12-23-19(13-18)16-21(4,5)14-17-7-10-22-11-8-17/h17-19,22H,6-16H2,1-5H3.
What are the key properties of 4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine?
4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine has a molecular weight of 323.57 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2,2-dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine is sourced from PubChem (CID 126547259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).