ethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide

C20H30N2O3 — CID 155738505

IUPACethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide
SMILESC=C/C=C(\C=C)C1CC(NC(=O)C(=C)C)C(=O)N(CC=O)C1C.CC
InChIInChI=1S/C18H24N2O3.C2H6/c1-6-8-14(7-2)15-11-16(19-17(22)12(3)4)18(23)20(9-10-21)13(15)5;1-2/h6-8,10,13,15-16H,1-3,9,11H2,4-5H3,(H,19,22);1-2H3/b14-8+;
InChIKeyYNHJYMFGADWLCY-XHIXCECLSA-N
MW346.47 g/mol
LogP2.81
Rot. Bonds7

About ethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide

ethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide (PubChem CID 155738505) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is ethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound Nameethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide
PubChem CID155738505
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nameethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide
SMILESC=C/C=C(\C=C)C1CC(NC(=O)C(=C)C)C(=O)N(CC=O)C1C.CC
InChIInChI=1S/C18H24N2O3.C2H6/c1-6-8-14(7-2)15-11-16(19-17(22)12(3)4)18(23)20(9-10-21)13(15)5;1-2/h6-8,10,13,15-16H,1-3,9,11H2,4-5H3,(H,19,22);1-2H3/b14-8+;
InChIKeyYNHJYMFGADWLCY-XHIXCECLSA-N
XLogP2.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide?
The IUPAC name of ethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide (CID 155738505) is ethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide.
What is the SMILES notation for ethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide?
The canonical SMILES for ethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide is C=C/C=C(\C=C)C1CC(NC(=O)C(=C)C)C(=O)N(CC=O)C1C.CC.
What is the InChIKey of ethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide?
The InChIKey is YNHJYMFGADWLCY-XHIXCECLSA-N. The full InChI is InChI=1S/C18H24N2O3.C2H6/c1-6-8-14(7-2)15-11-16(19-17(22)12(3)4)18(23)20(9-10-21)13(15)5;1-2/h6-8,10,13,15-16H,1-3,9,11H2,4-5H3,(H,19,22);1-2H3/b14-8+;.
What are the key properties of ethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide?
ethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide has a molecular weight of 346.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[5-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-2-oxo-1-(2-oxoethyl)piperidin-3-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 155738505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).