methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine

C38H78N2O4 — CID 159090848

IUPACmethane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine
SMILESC.C.C1CCNCC1.CC1CCC(C(C)C)C(OCC(O)CN2CCCCC2)C1.CC1CCC(C(C)C)C(OCC2CO2)C1
InChIInChI=1S/C18H35NO2.C13H24O2.C5H11N.2CH4/c1-14(2)17-8-7-15(3)11-18(17)21-13-16(20)12-19-9-5-4-6-10-19;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;1-2-4-6-5-3-1;;/h14-18,20H,4-13H2,1-3H3;9-13H,4-8H2,1-3H3;6H,1-5H2;2*1H4
InChIKeyKCAQTDABILGDOY-UHFFFAOYSA-N
MW627.05 g/mol
LogP8.21
Rot. Bonds10

About methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine

methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine (PubChem CID 159090848) has the molecular formula C38H78N2O4 and a molecular weight of 627.05 g/mol. Its IUPAC name is methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine.

Molecular Properties

Compound Namemethane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine
PubChem CID159090848
Molecular FormulaC38H78N2O4
Molecular Weight627.05 g/mol
Exact Mass626.60
IUPAC Namemethane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine
SMILESC.C.C1CCNCC1.CC1CCC(C(C)C)C(OCC(O)CN2CCCCC2)C1.CC1CCC(C(C)C)C(OCC2CO2)C1
InChIInChI=1S/C18H35NO2.C13H24O2.C5H11N.2CH4/c1-14(2)17-8-7-15(3)11-18(17)21-13-16(20)12-19-9-5-4-6-10-19;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;1-2-4-6-5-3-1;;/h14-18,20H,4-13H2,1-3H3;9-13H,4-8H2,1-3H3;6H,1-5H2;2*1H4
InChIKeyKCAQTDABILGDOY-UHFFFAOYSA-N
XLogP8.21
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.05
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine?
The IUPAC name of methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine (CID 159090848) is methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine.
What is the SMILES notation for methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine?
The canonical SMILES for methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine is C.C.C1CCNCC1.CC1CCC(C(C)C)C(OCC(O)CN2CCCCC2)C1.CC1CCC(C(C)C)C(OCC2CO2)C1.
What is the InChIKey of methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine?
The InChIKey is KCAQTDABILGDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2.C13H24O2.C5H11N.2CH4/c1-14(2)17-8-7-15(3)11-18(17)21-13-16(20)12-19-9-5-4-6-10-19;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;1-2-4-6-5-3-1;;/h14-18,20H,4-13H2,1-3H3;9-13H,4-8H2,1-3H3;6H,1-5H2;2*1H4.
What are the key properties of methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine?
methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine has a molecular weight of 627.05 g/mol, XLogP of 8.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane;1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-piperidin-1-ylpropan-2-ol;piperidine is sourced from PubChem (CID 159090848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).