(2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol

C22H46N2O — CID 170569543

IUPAC(2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol
SMILESCC(C)N1C[C@@H](C)N(CCCCC2CCCCC2)[C@@H](C)C1.CC(C)O
InChIInChI=1S/C19H38N2.C3H8O/c1-16(2)20-14-17(3)21(18(4)15-20)13-9-8-12-19-10-6-5-7-11-19;1-3(2)4/h16-19H,5-15H2,1-4H3;3-4H,1-2H3/t17-,18+;
InChIKeyACVOBTHUZCQMNJ-GNXQHMNLSA-N
MW354.62 g/mol
LogP4.93
Rot. Bonds6

About (2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol

(2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol (PubChem CID 170569543) has the molecular formula C22H46N2O and a molecular weight of 354.62 g/mol. Its IUPAC name is (2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol.

Molecular Properties

Compound Name(2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol
PubChem CID170569543
Molecular FormulaC22H46N2O
Molecular Weight354.62 g/mol
Exact Mass354.36
IUPAC Name(2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol
SMILESCC(C)N1C[C@@H](C)N(CCCCC2CCCCC2)[C@@H](C)C1.CC(C)O
InChIInChI=1S/C19H38N2.C3H8O/c1-16(2)20-14-17(3)21(18(4)15-20)13-9-8-12-19-10-6-5-7-11-19;1-3(2)4/h16-19H,5-15H2,1-4H3;3-4H,1-2H3/t17-,18+;
InChIKeyACVOBTHUZCQMNJ-GNXQHMNLSA-N
XLogP4.93
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.62
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol?
The IUPAC name of (2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol (CID 170569543) is (2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol.
What is the SMILES notation for (2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol?
The canonical SMILES for (2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol is CC(C)N1C[C@@H](C)N(CCCCC2CCCCC2)[C@@H](C)C1.CC(C)O.
What is the InChIKey of (2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol?
The InChIKey is ACVOBTHUZCQMNJ-GNXQHMNLSA-N. The full InChI is InChI=1S/C19H38N2.C3H8O/c1-16(2)20-14-17(3)21(18(4)15-20)13-9-8-12-19-10-6-5-7-11-19;1-3(2)4/h16-19H,5-15H2,1-4H3;3-4H,1-2H3/t17-,18+;.
What are the key properties of (2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol?
(2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol has a molecular weight of 354.62 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine;propan-2-ol is sourced from PubChem (CID 170569543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).