ethane;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide

C11H24N2O — CID 144771079

IUPACethane;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide
SMILESCC.NC(=O)/C=C/CN1CCCCC1.[H][H]
InChIInChI=1S/C9H16N2O.C2H6.H2/c10-9(12)5-4-8-11-6-2-1-3-7-11;1-2;/h4-5H,1-3,6-8H2,(H2,10,12);1-2H3;1H/b5-4+;;
InChIKeyCPZXAVHHFGSWEJ-SFKRKKMESA-N
MW200.33 g/mol
LogP1.79
Rot. Bonds3

About ethane;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide

ethane;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide (PubChem CID 144771079) has the molecular formula C11H24N2O and a molecular weight of 200.33 g/mol. Its IUPAC name is ethane;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Nameethane;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide
PubChem CID144771079
Molecular FormulaC11H24N2O
Molecular Weight200.33 g/mol
Exact Mass200.19
IUPAC Nameethane;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide
SMILESCC.NC(=O)/C=C/CN1CCCCC1.[H][H]
InChIInChI=1S/C9H16N2O.C2H6.H2/c10-9(12)5-4-8-11-6-2-1-3-7-11;1-2;/h4-5H,1-3,6-8H2,(H2,10,12);1-2H3;1H/b5-4+;;
InChIKeyCPZXAVHHFGSWEJ-SFKRKKMESA-N
XLogP1.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of ethane;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide (CID 144771079) is ethane;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for ethane;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for ethane;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide is CC.NC(=O)/C=C/CN1CCCCC1.[H][H].
What is the InChIKey of ethane;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide?
The InChIKey is CPZXAVHHFGSWEJ-SFKRKKMESA-N. The full InChI is InChI=1S/C9H16N2O.C2H6.H2/c10-9(12)5-4-8-11-6-2-1-3-7-11;1-2;/h4-5H,1-3,6-8H2,(H2,10,12);1-2H3;1H/b5-4+;;.
What are the key properties of ethane;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide?
ethane;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide has a molecular weight of 200.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;(E)-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 144771079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).