ethane;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one

C23H43N3O3 — CID 162375459

IUPACethane;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one
SMILESCC.CC(=O)/C=C/CN1CCCCC1.CC(C)NC(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C11H20N2O2.C10H17NO.C2H6/c1-10(2)12-11(14)4-3-5-13-6-8-15-9-7-13;1-10(12)6-5-9-11-7-3-2-4-8-11;1-2/h3-4,10H,5-9H2,1-2H3,(H,12,14);5-6H,2-4,7-9H2,1H3;1-2H3/b4-3+;6-5+;
InChIKeyFAZTYLSSNLTROX-BAUQGZEOSA-N
MW409.62 g/mol
LogP3.04
Rot. Bonds7

About ethane;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one

ethane;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one (PubChem CID 162375459) has the molecular formula C23H43N3O3 and a molecular weight of 409.62 g/mol. Its IUPAC name is ethane;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one.

Molecular Properties

Compound Nameethane;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one
PubChem CID162375459
Molecular FormulaC23H43N3O3
Molecular Weight409.62 g/mol
Exact Mass409.33
IUPAC Nameethane;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one
SMILESCC.CC(=O)/C=C/CN1CCCCC1.CC(C)NC(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C11H20N2O2.C10H17NO.C2H6/c1-10(2)12-11(14)4-3-5-13-6-8-15-9-7-13;1-10(12)6-5-9-11-7-3-2-4-8-11;1-2/h3-4,10H,5-9H2,1-2H3,(H,12,14);5-6H,2-4,7-9H2,1H3;1-2H3/b4-3+;6-5+;
InChIKeyFAZTYLSSNLTROX-BAUQGZEOSA-N
XLogP3.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one?
The IUPAC name of ethane;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one (CID 162375459) is ethane;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one.
What is the SMILES notation for ethane;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one?
The canonical SMILES for ethane;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one is CC.CC(=O)/C=C/CN1CCCCC1.CC(C)NC(=O)/C=C/CN1CCOCC1.
What is the InChIKey of ethane;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one?
The InChIKey is FAZTYLSSNLTROX-BAUQGZEOSA-N. The full InChI is InChI=1S/C11H20N2O2.C10H17NO.C2H6/c1-10(2)12-11(14)4-3-5-13-6-8-15-9-7-13;1-10(12)6-5-9-11-7-3-2-4-8-11;1-2/h3-4,10H,5-9H2,1-2H3,(H,12,14);5-6H,2-4,7-9H2,1H3;1-2H3/b4-3+;6-5+;.
What are the key properties of ethane;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one?
ethane;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one has a molecular weight of 409.62 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-5-piperidin-1-ylpent-3-en-2-one is sourced from PubChem (CID 162375459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).