3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane

C40H78N2O4 — CID 162132266

IUPAC3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane
SMILESCC1CCC(C(C)C)C(OCC(O)CN2CC(C)CC(C)C2)C1.CC1CCC(C(C)C)C(OCC2CO2)C1.CC1CNCC(C)C1
InChIInChI=1S/C20H39NO2.C13H24O2.C7H15N/c1-14(2)19-7-6-15(3)9-20(19)23-13-18(22)12-21-10-16(4)8-17(5)11-21;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;1-6-3-7(2)5-8-4-6/h14-20,22H,6-13H2,1-5H3;9-13H,4-8H2,1-3H3;6-8H,3-5H2,1-2H3
InChIKeyZIUVUSPUPPUCQC-UHFFFAOYSA-N
MW651.07 g/mol
LogP7.92
Rot. Bonds10

About 3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane

3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane (PubChem CID 162132266) has the molecular formula C40H78N2O4 and a molecular weight of 651.07 g/mol. Its IUPAC name is 3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane.

Molecular Properties

Compound Name3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane
PubChem CID162132266
Molecular FormulaC40H78N2O4
Molecular Weight651.07 g/mol
Exact Mass650.60
IUPAC Name3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane
SMILESCC1CCC(C(C)C)C(OCC(O)CN2CC(C)CC(C)C2)C1.CC1CCC(C(C)C)C(OCC2CO2)C1.CC1CNCC(C)C1
InChIInChI=1S/C20H39NO2.C13H24O2.C7H15N/c1-14(2)19-7-6-15(3)9-20(19)23-13-18(22)12-21-10-16(4)8-17(5)11-21;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;1-6-3-7(2)5-8-4-6/h14-20,22H,6-13H2,1-5H3;9-13H,4-8H2,1-3H3;6-8H,3-5H2,1-2H3
InChIKeyZIUVUSPUPPUCQC-UHFFFAOYSA-N
XLogP7.92
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.07
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-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 3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-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 3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane (CID 162132266) is 3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-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 3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-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 3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane is CC1CCC(C(C)C)C(OCC(O)CN2CC(C)CC(C)C2)C1.CC1CCC(C(C)C)C(OCC2CO2)C1.CC1CNCC(C)C1.
What is the InChIKey of 3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane?
The InChIKey is ZIUVUSPUPPUCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO2.C13H24O2.C7H15N/c1-14(2)19-7-6-15(3)9-20(19)23-13-18(22)12-21-10-16(4)8-17(5)11-21;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;1-6-3-7(2)5-8-4-6/h14-20,22H,6-13H2,1-5H3;9-13H,4-8H2,1-3H3;6-8H,3-5H2,1-2H3.
What are the key properties of 3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane?
3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-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 651.07 g/mol, XLogP of 7.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylpiperidine;1-(3,5-dimethylpiperidin-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 162132266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).