(E)-but-2-enedioic acid;N,N-dibutyl-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]propanamide

C28H43ClN2O6 — CID 13061516

About (E)-but-2-enedioic acid;N,N-dibutyl-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]propanamide

(E)-but-2-enedioic acid;N,N-dibutyl-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]propanamide (PubChem CID 13061516) has the molecular formula C28H43ClN2O6 and a molecular weight of 539.11 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-dibutyl-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]propanamide.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;N,N-dibutyl-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]propanamide
• PubChem CID: 13061516
• Molecular Formula: C28H43ClN2O6
• Molecular Weight: 539.11 g/mol
• Exact Mass: 538.28
• IUPAC Name: (E)-but-2-enedioic acid;N,N-dibutyl-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]propanamide
• SMILES: CCCCN(CCCC)C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C24H39ClN2O2.C4H4O4/c1-4-6-15-27(16-7-5-2)23(28)20(3)24(29)13-18-26(19-14-24)17-12-21-10-8-9-11-22(21)25;5-3(6)1-2-4(7)8/h8-11,20,29H,4-7,12-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: PMDLOOFAUFGMIR-WLHGVMLRSA-N
• XLogP: 4.49
• TPSA: 118.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.11
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N,N-dibutyl-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]propanamide?

The IUPAC name of (E)-but-2-enedioic acid;N,N-dibutyl-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]propanamide (CID 13061516) is (E)-but-2-enedioic acid;N,N-dibutyl-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]propanamide.

What is the SMILES notation for (E)-but-2-enedioic acid;N,N-dibutyl-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]propanamide?

The canonical SMILES for (E)-but-2-enedioic acid;N,N-dibutyl-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]propanamide is CCCCN(CCCC)C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;N,N-dibutyl-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]propanamide?

The InChIKey is PMDLOOFAUFGMIR-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H39ClN2O2.C4H4O4/c1-4-6-15-27(16-7-5-2)23(28)20(3)24(29)13-18-26(19-14-24)17-12-21-10-8-9-11-22(21)25;5-3(6)1-2-4(7)8/h8-11,20,29H,4-7,12-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;N,N-dibutyl-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]propanamide?

(E)-but-2-enedioic acid;N,N-dibutyl-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]propanamide has a molecular weight of 539.11 g/mol, XLogP of 4.49, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;N,N-dibutyl-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]propanamide is sourced from PubChem (CID 13061516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).