2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol

C17H30N2O2 — CID 16762046

IUPAC2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol
SMILESCC1(C)CCCC(C)(C#CCN2CCN(CCO)CC2)O1
InChIInChI=1S/C17H30N2O2/c1-16(2)6-4-7-17(3,21-16)8-5-9-18-10-12-19(13-11-18)14-15-20/h20H,4,6-7,9-15H2,1-3H3
InChIKeyIERCSOVXSKMBJS-UHFFFAOYSA-N
MW294.44 g/mol
LogP1.34
Rot. Bonds3

About 2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol

2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol (PubChem CID 16762046) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol
PubChem CID16762046
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol
SMILESCC1(C)CCCC(C)(C#CCN2CCN(CCO)CC2)O1
InChIInChI=1S/C17H30N2O2/c1-16(2)6-4-7-17(3,21-16)8-5-9-18-10-12-19(13-11-18)14-15-20/h20H,4,6-7,9-15H2,1-3H3
InChIKeyIERCSOVXSKMBJS-UHFFFAOYSA-N
XLogP1.34
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-but-2-ynylpiperazin-1-yl)ethanol
CID 62310008
2,6,6-trimethyloxane-2-carbonitrile
CID 4978181
2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol
CID 18512424
ethane;2-(4-methylpiperazin-1-yl)ethanol;vanadium
CID 176984837
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol;[4-(hydroxymethyl)piperazin-1-yl]methanol
CID 69172076
propan-1-ol;2-pyrrolidin-1-ylethanol
CID 174908040
methoxymethane;2-pyrrolidin-1-ylethanol
CID 142059876
2-(4-ethylpiperazin-1-yl)ethanol;methane
CID 162265705
2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanol
CID 62021526
1-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohexan-1-ol
CID 780741
1-(2-hydroxyethyl)-4-methylpiperidine-4-carboxylic acid
CID 63124484
bis(2-(4-ethylpiperazin-1-yl)ethanol);methane;bis(2-(4-propylpiperazin-1-yl)ethanol)
CID 161496003

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol (CID 16762046) is 2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol is CC1(C)CCCC(C)(C#CCN2CCN(CCO)CC2)O1.
What is the InChIKey of 2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol?
The InChIKey is IERCSOVXSKMBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-16(2)6-4-7-17(3,21-16)8-5-9-18-10-12-19(13-11-18)14-15-20/h20H,4,6-7,9-15H2,1-3H3.
What are the key properties of 2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol?
2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol has a molecular weight of 294.44 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 16762046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).