ethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine

C19H39N3 — CID 155583745

IUPACethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine
SMILESCC.CC.CC#CC1CCN(CCN2CCN(C)CC2)CC1
InChIInChI=1S/C15H27N3.2C2H6/c1-3-4-15-5-7-17(8-6-15)13-14-18-11-9-16(2)10-12-18;2*1-2/h15H,5-14H2,1-2H3;2*1-2H3
InChIKeyFLYWPPYBVLAYIF-UHFFFAOYSA-N
MW309.54 g/mol
LogP3.02
Rot. Bonds3

About ethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine

ethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine (PubChem CID 155583745) has the molecular formula C19H39N3 and a molecular weight of 309.54 g/mol. Its IUPAC name is ethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine.

Molecular Properties

Compound Nameethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine
PubChem CID155583745
Molecular FormulaC19H39N3
Molecular Weight309.54 g/mol
Exact Mass309.31
IUPAC Nameethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine
SMILESCC.CC.CC#CC1CCN(CCN2CCN(C)CC2)CC1
InChIInChI=1S/C15H27N3.2C2H6/c1-3-4-15-5-7-17(8-6-15)13-14-18-11-9-16(2)10-12-18;2*1-2/h15H,5-14H2,1-2H3;2*1-2H3
InChIKeyFLYWPPYBVLAYIF-UHFFFAOYSA-N
XLogP3.02
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.54
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine?
The IUPAC name of ethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine (CID 155583745) is ethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine.
What is the SMILES notation for ethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine?
The canonical SMILES for ethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine is CC.CC.CC#CC1CCN(CCN2CCN(C)CC2)CC1.
What is the InChIKey of ethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine?
The InChIKey is FLYWPPYBVLAYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3.2C2H6/c1-3-4-15-5-7-17(8-6-15)13-14-18-11-9-16(2)10-12-18;2*1-2/h15H,5-14H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine?
ethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine has a molecular weight of 309.54 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-[2-(4-prop-1-ynylpiperidin-1-yl)ethyl]piperazine is sourced from PubChem (CID 155583745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).