ethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one

C21H38N2O3 — CID 156707517

IUPACethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one
SMILESCC.CC/C=C/C(=O)N1CCC(OC2CCN(C(=O)C(C)C)CC2)CC1
InChIInChI=1S/C19H32N2O3.C2H6/c1-4-5-6-18(22)20-11-7-16(8-12-20)24-17-9-13-21(14-10-17)19(23)15(2)3;1-2/h5-6,15-17H,4,7-14H2,1-3H3;1-2H3/b6-5+;
InChIKeyODAZZYIOJHNGEF-IPZCTEOASA-N
MW366.55 g/mol
LogP3.63
Rot. Bonds5

About ethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one

ethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one (PubChem CID 156707517) has the molecular formula C21H38N2O3 and a molecular weight of 366.55 g/mol. Its IUPAC name is ethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one.

Molecular Properties

Compound Nameethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one
PubChem CID156707517
Molecular FormulaC21H38N2O3
Molecular Weight366.55 g/mol
Exact Mass366.29
IUPAC Nameethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one
SMILESCC.CC/C=C/C(=O)N1CCC(OC2CCN(C(=O)C(C)C)CC2)CC1
InChIInChI=1S/C19H32N2O3.C2H6/c1-4-5-6-18(22)20-11-7-16(8-12-20)24-17-9-13-21(14-10-17)19(23)15(2)3;1-2/h5-6,15-17H,4,7-14H2,1-3H3;1-2H3/b6-5+;
InChIKeyODAZZYIOJHNGEF-IPZCTEOASA-N
XLogP3.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one?
The IUPAC name of ethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one (CID 156707517) is ethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one.
What is the SMILES notation for ethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one?
The canonical SMILES for ethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one is CC.CC/C=C/C(=O)N1CCC(OC2CCN(C(=O)C(C)C)CC2)CC1.
What is the InChIKey of ethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one?
The InChIKey is ODAZZYIOJHNGEF-IPZCTEOASA-N. The full InChI is InChI=1S/C19H32N2O3.C2H6/c1-4-5-6-18(22)20-11-7-16(8-12-20)24-17-9-13-21(14-10-17)19(23)15(2)3;1-2/h5-6,15-17H,4,7-14H2,1-3H3;1-2H3/b6-5+;.
What are the key properties of ethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one?
ethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one has a molecular weight of 366.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]pent-2-en-1-one is sourced from PubChem (CID 156707517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).