(3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol

C18H38N2O — CID 118887623

IUPAC(3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol
SMILESCN1CCN(CCCCC[C@H](CCO)CC(C)(C)C)CC1
InChIInChI=1S/C18H38N2O/c1-18(2,3)16-17(9-15-21)8-6-5-7-10-20-13-11-19(4)12-14-20/h17,21H,5-16H2,1-4H3/t17-/m1/s1
InChIKeyWDJMYZUUNWUCCZ-QGZVFWFLSA-N
MW298.52 g/mol
LogP3.23
Rot. Bonds9

About (3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol

(3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol (PubChem CID 118887623) has the molecular formula C18H38N2O and a molecular weight of 298.52 g/mol. Its IUPAC name is (3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol.

Molecular Properties

Compound Name(3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol
PubChem CID118887623
Molecular FormulaC18H38N2O
Molecular Weight298.52 g/mol
Exact Mass298.30
IUPAC Name(3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol
SMILESCN1CCN(CCCCC[C@H](CCO)CC(C)(C)C)CC1
InChIInChI=1S/C18H38N2O/c1-18(2,3)16-17(9-15-21)8-6-5-7-10-20-13-11-19(4)12-14-20/h17,21H,5-16H2,1-4H3/t17-/m1/s1
InChIKeyWDJMYZUUNWUCCZ-QGZVFWFLSA-N
XLogP3.23
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 53.23
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 (3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol?
The IUPAC name of (3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol (CID 118887623) is (3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol.
What is the SMILES notation for (3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol?
The canonical SMILES for (3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol is CN1CCN(CCCCC[C@H](CCO)CC(C)(C)C)CC1.
What is the InChIKey of (3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol?
The InChIKey is WDJMYZUUNWUCCZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H38N2O/c1-18(2,3)16-17(9-15-21)8-6-5-7-10-20-13-11-19(4)12-14-20/h17,21H,5-16H2,1-4H3/t17-/m1/s1.
What are the key properties of (3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol?
(3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol has a molecular weight of 298.52 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,2-dimethylpropyl)-8-(4-methylpiperazin-1-yl)octan-1-ol is sourced from PubChem (CID 118887623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).