ethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen

C20H40N2O3 — CID 142609647

IUPACethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen
SMILESCC.CC/C=C/C(=O)NCCCN1CCC(OCC(=O)C(C)C)CC1.[H][H]
InChIInChI=1S/C18H32N2O3.C2H6.H2/c1-4-5-7-18(22)19-10-6-11-20-12-8-16(9-13-20)23-14-17(21)15(2)3;1-2;/h5,7,15-16H,4,6,8-14H2,1-3H3,(H,19,22);1-2H3;1H/b7-5+;;
InChIKeyVKEGOVAWGRIJOU-WVKUUHRJSA-N
MW356.55 g/mol
LogP3.44
Rot. Bonds10

About ethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen

ethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen (PubChem CID 142609647) has the molecular formula C20H40N2O3 and a molecular weight of 356.55 g/mol. Its IUPAC name is ethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen
PubChem CID142609647
Molecular FormulaC20H40N2O3
Molecular Weight356.55 g/mol
Exact Mass356.30
IUPAC Nameethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen
SMILESCC.CC/C=C/C(=O)NCCCN1CCC(OCC(=O)C(C)C)CC1.[H][H]
InChIInChI=1S/C18H32N2O3.C2H6.H2/c1-4-5-7-18(22)19-10-6-11-20-12-8-16(9-13-20)23-14-17(21)15(2)3;1-2;/h5,7,15-16H,4,6,8-14H2,1-3H3,(H,19,22);1-2H3;1H/b7-5+;;
InChIKeyVKEGOVAWGRIJOU-WVKUUHRJSA-N
XLogP3.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen?
The IUPAC name of ethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen (CID 142609647) is ethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen.
What is the SMILES notation for ethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen?
The canonical SMILES for ethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen is CC.CC/C=C/C(=O)NCCCN1CCC(OCC(=O)C(C)C)CC1.[H][H].
What is the InChIKey of ethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen?
The InChIKey is VKEGOVAWGRIJOU-WVKUUHRJSA-N. The full InChI is InChI=1S/C18H32N2O3.C2H6.H2/c1-4-5-7-18(22)19-10-6-11-20-12-8-16(9-13-20)23-14-17(21)15(2)3;1-2;/h5,7,15-16H,4,6,8-14H2,1-3H3,(H,19,22);1-2H3;1H/b7-5+;;.
What are the key properties of ethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen?
ethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen has a molecular weight of 356.55 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide;molecular hydrogen is sourced from PubChem (CID 142609647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).