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

C18H32N2O3 — CID 142609648

IUPAC(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide
SMILESCC/C=C/C(=O)NCCCN1CCC(OCC(=O)C(C)C)CC1
InChIInChI=1S/C18H32N2O3/c1-4-5-7-18(22)19-10-6-11-20-12-8-16(9-13-20)23-14-17(21)15(2)3/h5,7,15-16H,4,6,8-14H2,1-3H3,(H,19,22)/b7-5+
InChIKeyXBVYJDMXHASZLG-FNORWQNLSA-N
MW324.46 g/mol
LogP2.16
Rot. Bonds10

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

(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide (PubChem CID 142609648) has the molecular formula C18H32N2O3 and a molecular weight of 324.46 g/mol. Its IUPAC name is (E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide
PubChem CID142609648
Molecular FormulaC18H32N2O3
Molecular Weight324.46 g/mol
Exact Mass324.24
IUPAC Name(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide
SMILESCC/C=C/C(=O)NCCCN1CCC(OCC(=O)C(C)C)CC1
InChIInChI=1S/C18H32N2O3/c1-4-5-7-18(22)19-10-6-11-20-12-8-16(9-13-20)23-14-17(21)15(2)3/h5,7,15-16H,4,6,8-14H2,1-3H3,(H,19,22)/b7-5+
InChIKeyXBVYJDMXHASZLG-FNORWQNLSA-N
XLogP2.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 52.16
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 (E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide?
The IUPAC name of (E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide (CID 142609648) is (E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide.
What is the SMILES notation for (E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide?
The canonical SMILES for (E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide is CC/C=C/C(=O)NCCCN1CCC(OCC(=O)C(C)C)CC1.
What is the InChIKey of (E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide?
The InChIKey is XBVYJDMXHASZLG-FNORWQNLSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-4-5-7-18(22)19-10-6-11-20-12-8-16(9-13-20)23-14-17(21)15(2)3/h5,7,15-16H,4,6,8-14H2,1-3H3,(H,19,22)/b7-5+.
What are the key properties of (E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide?
(E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide has a molecular weight of 324.46 g/mol, XLogP of 2.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]propyl]pent-2-enamide is sourced from PubChem (CID 142609648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).