(Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-prop-2-enylpropanamide

C29H41ClN2O6 — CID 54584075

About (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-prop-2-enylpropanamide

(Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-prop-2-enylpropanamide (PubChem CID 54584075) has the molecular formula C29H41ClN2O6 and a molecular weight of 549.11 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-prop-2-enylpropanamide.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-prop-2-enylpropanamide
• PubChem CID: 54584075
• Molecular Formula: C29H41ClN2O6
• Molecular Weight: 549.11 g/mol
• Exact Mass: 548.27
• IUPAC Name: (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-prop-2-enylpropanamide
• SMILES: C=CCN(C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1)C1CCCCC1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C25H37ClN2O2.C4H4O4/c1-3-16-28(22-10-5-4-6-11-22)24(29)20(2)25(30)14-18-27(19-15-25)17-13-21-9-7-8-12-23(21)26;5-3(6)1-2-4(7)8/h3,7-9,12,20,22,30H,1,4-6,10-11,13-19H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: KJSGPMRBESOOFA-BTJKTKAUSA-N
• XLogP: 4.40
• TPSA: 118.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.11
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-prop-2-enylpropanamide?

The IUPAC name of (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-prop-2-enylpropanamide (CID 54584075) is (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-prop-2-enylpropanamide.

What is the SMILES notation for (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-prop-2-enylpropanamide?

The canonical SMILES for (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-prop-2-enylpropanamide is C=CCN(C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1)C1CCCCC1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-prop-2-enylpropanamide?

The InChIKey is KJSGPMRBESOOFA-BTJKTKAUSA-N. The full InChI is InChI=1S/C25H37ClN2O2.C4H4O4/c1-3-16-28(22-10-5-4-6-11-22)24(29)20(2)25(30)14-18-27(19-15-25)17-13-21-9-7-8-12-23(21)26;5-3(6)1-2-4(7)8/h3,7-9,12,20,22,30H,1,4-6,10-11,13-19H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-prop-2-enylpropanamide?

(Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-prop-2-enylpropanamide has a molecular weight of 549.11 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 54584075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).