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

C38H74N2O4 — CID 159798852

IUPAC2-methylpiperidine;1-(2-methylpiperidin-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)CN2CCCCC2C)C1.CC1CCC(C(C)C)C(OCC2CO2)C1.CC1CCCCN1
InChIInChI=1S/C19H37NO2.C13H24O2.C6H13N/c1-14(2)18-9-8-15(3)11-19(18)22-13-17(21)12-20-10-6-5-7-16(20)4;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;1-6-4-2-3-5-7-6/h14-19,21H,5-13H2,1-4H3;9-13H,4-8H2,1-3H3;6-7H,2-5H2,1H3
InChIKeyNJNHIUZYSMYNSI-UHFFFAOYSA-N
MW623.02 g/mol
LogP7.71
Rot. Bonds10

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

2-methylpiperidine;1-(2-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane (PubChem CID 159798852) has the molecular formula C38H74N2O4 and a molecular weight of 623.02 g/mol. Its IUPAC name is 2-methylpiperidine;1-(2-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 Name2-methylpiperidine;1-(2-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane
PubChem CID159798852
Molecular FormulaC38H74N2O4
Molecular Weight623.02 g/mol
Exact Mass622.56
IUPAC Name2-methylpiperidine;1-(2-methylpiperidin-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)CN2CCCCC2C)C1.CC1CCC(C(C)C)C(OCC2CO2)C1.CC1CCCCN1
InChIInChI=1S/C19H37NO2.C13H24O2.C6H13N/c1-14(2)18-9-8-15(3)11-19(18)22-13-17(21)12-20-10-6-5-7-16(20)4;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;1-6-4-2-3-5-7-6/h14-19,21H,5-13H2,1-4H3;9-13H,4-8H2,1-3H3;6-7H,2-5H2,1H3
InChIKeyNJNHIUZYSMYNSI-UHFFFAOYSA-N
XLogP7.71
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.02
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methylpiperidine;1-(2-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 2-methylpiperidine;1-(2-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 2-methylpiperidine;1-(2-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane (CID 159798852) is 2-methylpiperidine;1-(2-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 2-methylpiperidine;1-(2-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 2-methylpiperidine;1-(2-methylpiperidin-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)CN2CCCCC2C)C1.CC1CCC(C(C)C)C(OCC2CO2)C1.CC1CCCCN1.
What is the InChIKey of 2-methylpiperidine;1-(2-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 NJNHIUZYSMYNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO2.C13H24O2.C6H13N/c1-14(2)18-9-8-15(3)11-19(18)22-13-17(21)12-20-10-6-5-7-16(20)4;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;1-6-4-2-3-5-7-6/h14-19,21H,5-13H2,1-4H3;9-13H,4-8H2,1-3H3;6-7H,2-5H2,1H3.
What are the key properties of 2-methylpiperidine;1-(2-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane?
2-methylpiperidine;1-(2-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 623.02 g/mol, XLogP of 7.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpiperidine;1-(2-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 159798852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).