2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol

C22H44N2O — CID 176796765

IUPAC2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol
SMILESCC(C)CCN1CCN(C2CCC(C(C)C)CC2)[C@@H](CC(C)(C)O)C1
InChIInChI=1S/C22H44N2O/c1-17(2)11-12-23-13-14-24(21(16-23)15-22(5,6)25)20-9-7-19(8-10-20)18(3)4/h17-21,25H,7-16H2,1-6H3/t19?,20?,21-/m0/s1
InChIKeyGZUJANVUFFIMPC-CBNMVNINSA-N
MW352.61 g/mol
LogP4.39
Rot. Bonds7

About 2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol

2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol (PubChem CID 176796765) has the molecular formula C22H44N2O and a molecular weight of 352.61 g/mol. Its IUPAC name is 2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol
PubChem CID176796765
Molecular FormulaC22H44N2O
Molecular Weight352.61 g/mol
Exact Mass352.35
IUPAC Name2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol
SMILESCC(C)CCN1CCN(C2CCC(C(C)C)CC2)[C@@H](CC(C)(C)O)C1
InChIInChI=1S/C22H44N2O/c1-17(2)11-12-23-13-14-24(21(16-23)15-22(5,6)25)20-9-7-19(8-10-20)18(3)4/h17-21,25H,7-16H2,1-6H3/t19?,20?,21-/m0/s1
InChIKeyGZUJANVUFFIMPC-CBNMVNINSA-N
XLogP4.39
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol (CID 176796765) is 2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol is CC(C)CCN1CCN(C2CCC(C(C)C)CC2)[C@@H](CC(C)(C)O)C1.
What is the InChIKey of 2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol?
The InChIKey is GZUJANVUFFIMPC-CBNMVNINSA-N. The full InChI is InChI=1S/C22H44N2O/c1-17(2)11-12-23-13-14-24(21(16-23)15-22(5,6)25)20-9-7-19(8-10-20)18(3)4/h17-21,25H,7-16H2,1-6H3/t19?,20?,21-/m0/s1.
What are the key properties of 2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol?
2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol has a molecular weight of 352.61 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2S)-4-(3-methylbutyl)-1-(4-propan-2-ylcyclohexyl)piperazin-2-yl]propan-2-ol is sourced from PubChem (CID 176796765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).