methane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane

C40H82N2O4 — CID 161426052

IUPACmethane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane
SMILESC.C.CC1CCC(C(C)C)C(OCC2CO2)C1.CC1CCN(CC(O)COC2CC(C)CCC2C(C)C)CC1.CC1CCNCC1
InChIInChI=1S/C19H37NO2.C13H24O2.C6H13N.2CH4/c1-14(2)18-6-5-16(4)11-19(18)22-13-17(21)12-20-9-7-15(3)8-10-20;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;1-6-2-4-7-5-3-6;;/h14-19,21H,5-13H2,1-4H3;9-13H,4-8H2,1-3H3;6-7H,2-5H2,1H3;2*1H4
InChIKeyVXJHTUIYZQAHAY-UHFFFAOYSA-N
MW655.11 g/mol
LogP8.70
Rot. Bonds10

About methane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane

methane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane (PubChem CID 161426052) has the molecular formula C40H82N2O4 and a molecular weight of 655.11 g/mol. Its IUPAC name is methane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane.

Molecular Properties

Compound Namemethane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane
PubChem CID161426052
Molecular FormulaC40H82N2O4
Molecular Weight655.11 g/mol
Exact Mass654.63
IUPAC Namemethane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane
SMILESC.C.CC1CCC(C(C)C)C(OCC2CO2)C1.CC1CCN(CC(O)COC2CC(C)CCC2C(C)C)CC1.CC1CCNCC1
InChIInChI=1S/C19H37NO2.C13H24O2.C6H13N.2CH4/c1-14(2)18-6-5-16(4)11-19(18)22-13-17(21)12-20-9-7-15(3)8-10-20;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;1-6-2-4-7-5-3-6;;/h14-19,21H,5-13H2,1-4H3;9-13H,4-8H2,1-3H3;6-7H,2-5H2,1H3;2*1H4
InChIKeyVXJHTUIYZQAHAY-UHFFFAOYSA-N
XLogP8.70
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.11
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane?
The IUPAC name of methane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane (CID 161426052) is methane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane.
What is the SMILES notation for methane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane?
The canonical SMILES for methane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane is C.C.CC1CCC(C(C)C)C(OCC2CO2)C1.CC1CCN(CC(O)COC2CC(C)CCC2C(C)C)CC1.CC1CCNCC1.
What is the InChIKey of methane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane?
The InChIKey is VXJHTUIYZQAHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO2.C13H24O2.C6H13N.2CH4/c1-14(2)18-6-5-16(4)11-19(18)22-13-17(21)12-20-9-7-15(3)8-10-20;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;1-6-2-4-7-5-3-6;;/h14-19,21H,5-13H2,1-4H3;9-13H,4-8H2,1-3H3;6-7H,2-5H2,1H3;2*1H4.
What are the key properties of methane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane?
methane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane has a molecular weight of 655.11 g/mol, XLogP of 8.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methylpiperidine;1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane is sourced from PubChem (CID 161426052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).