4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine

C17H29NO — CID 165020397

IUPAC4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine
SMILESC#CC1CCN(CCC2CCOCC2)CC1C(C)C
InChIInChI=1S/C17H29NO/c1-4-16-6-10-18(13-17(16)14(2)3)9-5-15-7-11-19-12-8-15/h1,14-17H,5-13H2,2-3H3
InChIKeyGQOAGPKYERRNDQ-UHFFFAOYSA-N
MW263.42 g/mol
LogP3.03
Rot. Bonds4

About 4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine

4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine (PubChem CID 165020397) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine
PubChem CID165020397
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine
SMILESC#CC1CCN(CCC2CCOCC2)CC1C(C)C
InChIInChI=1S/C17H29NO/c1-4-16-6-10-18(13-17(16)14(2)3)9-5-15-7-11-19-12-8-15/h1,14-17H,5-13H2,2-3H3
InChIKeyGQOAGPKYERRNDQ-UHFFFAOYSA-N
XLogP3.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Methoxy-2-methylpropan-2-yl)-1-prop-2-ynylpiperidine
CID 13478152
(3R)-3-methyl-1-[2-(oxan-4-yl)ethyl]piperidine
CID 66580533
(3S)-3-methyl-1-[2-(oxan-4-yl)ethyl]piperidine
CID 66580755
3-Methyl-1-[2-(oxan-4-yl)ethyl]piperidine
CID 66580968
4-Tert-butyl-1-[2-(oxan-4-yl)ethyl]piperidine
CID 68267575
1-[2-(Oxan-4-yl)ethyl]-4-propylpiperidine
CID 90727497
1-(Oxan-3-ylmethyl)-4-propan-2-ylpiperidine
CID 127602858
1-Methyl-3-(oxan-4-yl)piperidine
CID 147960761
(3R)-1-methyl-3-(oxan-4-yl)piperidine
CID 155204533
(3S)-1-methyl-3-(oxan-4-yl)piperidine
CID 155204536
1-[2-(Oxan-4-yl)propyl]-4-propan-2-ylpiperidine
CID 156418535
3-(2-Methylpropyl)-1-[2-(oxan-4-yl)ethyl]piperidine
CID 169242150

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine?
The IUPAC name of 4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine (CID 165020397) is 4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine.
What is the SMILES notation for 4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine?
The canonical SMILES for 4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine is C#CC1CCN(CCC2CCOCC2)CC1C(C)C.
What is the InChIKey of 4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine?
The InChIKey is GQOAGPKYERRNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-4-16-6-10-18(13-17(16)14(2)3)9-5-15-7-11-19-12-8-15/h1,14-17H,5-13H2,2-3H3.
What are the key properties of 4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine?
4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine has a molecular weight of 263.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[2-(oxan-4-yl)ethyl]-3-propan-2-ylpiperidine is sourced from PubChem (CID 165020397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).