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

C19H40N2O — CID 118887619

IUPAC(3S)-3-(2,2-dimethylpropyl)-8-(4-ethylpiperazin-1-yl)octan-1-ol
SMILESCCN1CCN(CCCCC[C@H](CCO)CC(C)(C)C)CC1
InChIInChI=1S/C19H40N2O/c1-5-20-12-14-21(15-13-20)11-8-6-7-9-18(10-16-22)17-19(2,3)4/h18,22H,5-17H2,1-4H3/t18-/m1/s1
InChIKeyBRTCQAWGKKOVLU-GOSISDBHSA-N
MW312.54 g/mol
LogP3.62
Rot. Bonds10

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

(3S)-3-(2,2-dimethylpropyl)-8-(4-ethylpiperazin-1-yl)octan-1-ol (PubChem CID 118887619) has the molecular formula C19H40N2O and a molecular weight of 312.54 g/mol. Its IUPAC name is (3S)-3-(2,2-dimethylpropyl)-8-(4-ethylpiperazin-1-yl)octan-1-ol.

Molecular Properties

Compound Name(3S)-3-(2,2-dimethylpropyl)-8-(4-ethylpiperazin-1-yl)octan-1-ol
PubChem CID118887619
Molecular FormulaC19H40N2O
Molecular Weight312.54 g/mol
Exact Mass312.31
IUPAC Name(3S)-3-(2,2-dimethylpropyl)-8-(4-ethylpiperazin-1-yl)octan-1-ol
SMILESCCN1CCN(CCCCC[C@H](CCO)CC(C)(C)C)CC1
InChIInChI=1S/C19H40N2O/c1-5-20-12-14-21(15-13-20)11-8-6-7-9-18(10-16-22)17-19(2,3)4/h18,22H,5-17H2,1-4H3/t18-/m1/s1
InChIKeyBRTCQAWGKKOVLU-GOSISDBHSA-N
XLogP3.62
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.54
LogP ≤ 53.62
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-methylpiperazin-1-yl)octan-1-ol
CID 118887623
1-ethyl-4-[(4S)-4-(2-methoxyethyl)-6,6-dimethylheptyl]piperazine
CID 118887695
ethane;3-ethyl-7-morpholin-4-ylheptan-1-ol
CID 144711905
(3S)-3-(2,2-dimethylpropyl)-8-methylnonan-1-ol
CID 118887514
(3R)-7-morpholin-4-yl-3-propylheptan-1-ol
CID 118890062
2-(4-ethylpiperazin-1-yl)ethanol;methane
CID 162265705
(3R)-3-propyl-7-thiomorpholin-4-ylheptan-1-ol
CID 118890204
(3S)-7-(dimethylamino)-3-(2,2-dimethylpropyl)heptan-1-ol
CID 118887513
(5S)-1-(4-ethylpiperazin-1-yl)nonan-5-ol
CID 118889926
1-ethyl-4-heptylpiperazine
CID 21399221
1-ethyl-4-undecylpiperazine
CID 21399231
1-ethyl-4-[(4S)-4-methoxy-8,8-dimethylnonyl]piperazine
CID 118887652

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,2-dimethylpropyl)-8-(4-ethylpiperazin-1-yl)octan-1-ol?
The IUPAC name of (3S)-3-(2,2-dimethylpropyl)-8-(4-ethylpiperazin-1-yl)octan-1-ol (CID 118887619) is (3S)-3-(2,2-dimethylpropyl)-8-(4-ethylpiperazin-1-yl)octan-1-ol.
What is the SMILES notation for (3S)-3-(2,2-dimethylpropyl)-8-(4-ethylpiperazin-1-yl)octan-1-ol?
The canonical SMILES for (3S)-3-(2,2-dimethylpropyl)-8-(4-ethylpiperazin-1-yl)octan-1-ol is CCN1CCN(CCCCC[C@H](CCO)CC(C)(C)C)CC1.
What is the InChIKey of (3S)-3-(2,2-dimethylpropyl)-8-(4-ethylpiperazin-1-yl)octan-1-ol?
The InChIKey is BRTCQAWGKKOVLU-GOSISDBHSA-N. The full InChI is InChI=1S/C19H40N2O/c1-5-20-12-14-21(15-13-20)11-8-6-7-9-18(10-16-22)17-19(2,3)4/h18,22H,5-17H2,1-4H3/t18-/m1/s1.
What are the key properties of (3S)-3-(2,2-dimethylpropyl)-8-(4-ethylpiperazin-1-yl)octan-1-ol?
(3S)-3-(2,2-dimethylpropyl)-8-(4-ethylpiperazin-1-yl)octan-1-ol has a molecular weight of 312.54 g/mol, XLogP of 3.62, 10 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-ethylpiperazin-1-yl)octan-1-ol is sourced from PubChem (CID 118887619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).