ethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane

C32H64N2O — CID 156719570

IUPACethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane
SMILESCC.CC.CCCCCC.CCN1CCC(CN2CCC(OC3CC(C#CC(C)C)C3)CC2)CC1
InChIInChI=1S/C22H38N2O.C6H14.2C2H6/c1-4-23-11-7-19(8-12-23)17-24-13-9-21(10-14-24)25-22-15-20(16-22)6-5-18(2)3;1-3-5-6-4-2;2*1-2/h18-22H,4,7-17H2,1-3H3;3-6H2,1-2H3;2*1-2H3
InChIKeyNOBMJHCTEUIBMQ-UHFFFAOYSA-N
MW492.88 g/mol
LogP8.28
Rot. Bonds8

About ethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane

ethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane (PubChem CID 156719570) has the molecular formula C32H64N2O and a molecular weight of 492.88 g/mol. Its IUPAC name is ethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane.

Molecular Properties

Compound Nameethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane
PubChem CID156719570
Molecular FormulaC32H64N2O
Molecular Weight492.88 g/mol
Exact Mass492.50
IUPAC Nameethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane
SMILESCC.CC.CCCCCC.CCN1CCC(CN2CCC(OC3CC(C#CC(C)C)C3)CC2)CC1
InChIInChI=1S/C22H38N2O.C6H14.2C2H6/c1-4-23-11-7-19(8-12-23)17-24-13-9-21(10-14-24)25-22-15-20(16-22)6-5-18(2)3;1-3-5-6-4-2;2*1-2/h18-22H,4,7-17H2,1-3H3;3-6H2,1-2H3;2*1-2H3
InChIKeyNOBMJHCTEUIBMQ-UHFFFAOYSA-N
XLogP8.28
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane with MolForge

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Related Compounds

ethane;1-ethyl-4-(3-methylbut-1-ynyl)piperidine
CID 154671858
1-ethyl-4-[[3-(1-methylpiperidin-4-yl)oxycyclobutyl]methyl]piperazine
CID 171641465
1-ethyl-4-[[4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine
CID 171641415
4-cyclobutyloxy-1-ethylpiperidine;ethane
CID 176982865
ethane;1-[(1-ethylpiperidin-4-yl)methyl]-4-methylpiperazine
CID 163403762
3-(1-ethylpiperidin-4-yl)oxycyclopentan-1-ol
CID 165137368
1-(cyclobutylmethyl)-4-hexylpiperidine
CID 167565501
ethane;1-ethyl-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]piperidine
CID 178154612
1-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(4-piperidin-4-yloxycyclohexyl)methyl]piperazine
CID 171641363
N-[(1-ethylpiperidin-4-yl)methyl]-N-propylpropan-1-amine
CID 170705762
4-ethoxy-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidine
CID 171070473
ethane;4-[(3-ethylcyclobutyl)methyl]-1-propan-2-ylpiperidine;4-[(4-ethylcyclohexyl)methyl]-1-methylpiperidine;1-ethyl-4-(3-ethylcyclobutyl)oxypiperidine
CID 176984189

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane?
The IUPAC name of ethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane (CID 156719570) is ethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane.
What is the SMILES notation for ethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane?
The canonical SMILES for ethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane is CC.CC.CCCCCC.CCN1CCC(CN2CCC(OC3CC(C#CC(C)C)C3)CC2)CC1.
What is the InChIKey of ethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane?
The InChIKey is NOBMJHCTEUIBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O.C6H14.2C2H6/c1-4-23-11-7-19(8-12-23)17-24-13-9-21(10-14-24)25-22-15-20(16-22)6-5-18(2)3;1-3-5-6-4-2;2*1-2/h18-22H,4,7-17H2,1-3H3;3-6H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane?
ethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane has a molecular weight of 492.88 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-[[4-[3-(3-methylbut-1-ynyl)cyclobutyl]oxypiperidin-1-yl]methyl]piperidine;hexane is sourced from PubChem (CID 156719570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).