(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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Related Compounds

(3S)-3-(2,2-dimethylpropyl)-8-(4-ethylpiperazin-1-yl)octan-1-ol
CID 118887619
10-(4-methylpiperazin-1-yl)decan-1-ol;12-(4-methylpiperazin-1-yl)dodecan-1-ol
CID 22218533
(3S)-3-(2,2-dimethylpropyl)-8-methylnonan-1-ol
CID 118887514
ethane;3-ethyl-7-morpholin-4-ylheptan-1-ol
CID 144711905
1-[(5R)-5-methoxy-9,9-dimethyldecyl]-4-methylpiperazine
CID 118887718
(3R)-7-morpholin-4-yl-3-propylheptan-1-ol
CID 118890062
(3S)-7-(dimethylamino)-3-(2,2-dimethylpropyl)heptan-1-ol
CID 118887513
6-(4-methyl-1,4-diazepan-1-yl)hexan-1-ol
CID 107704779
(4S)-9-(4-methylpiperazin-1-yl)nonan-4-ol
CID 144712129
1-ethyl-4-[(4S)-4-(2-methoxyethyl)-6,6-dimethylheptyl]piperazine
CID 118887695
1-[(5R)-5-ethyl-7-methoxyheptyl]-4-methylpiperazine
CID 118890200
ethane;2-(4-methylpiperazin-1-yl)ethanol;vanadium
CID 176984837

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).