(E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide

C27H34N6O8 — CID 67663218

About (E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide

(E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 67663218) has the molecular formula C27H34N6O8 and a molecular weight of 570.60 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
• PubChem CID: 67663218
• Molecular Formula: C27H34N6O8
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.24
• IUPAC Name: (E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
• SMILES: COc1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C23H30N6O4.C4H4O4/c1-25-9-11-27(12-10-25)21-17-18(3-8-22(21)33-2)24-23(30)28-15-13-26(14-16-28)19-4-6-20(7-5-19)29(31)32;5-3(6)1-2-4(7)8/h3-8,17H,9-16H2,1-2H3,(H,24,30);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: ZMTYTTPHENQJRB-WLHGVMLRSA-N
• XLogP: 2.42
• TPSA: 169.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide?

The IUPAC name of (E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide (CID 67663218) is (E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide.

What is the SMILES notation for (E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide?

The canonical SMILES for (E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide?

The InChIKey is ZMTYTTPHENQJRB-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H30N6O4.C4H4O4/c1-25-9-11-27(12-10-25)21-17-18(3-8-22(21)33-2)24-23(30)28-15-13-26(14-16-28)19-4-6-20(7-5-19)29(31)32;5-3(6)1-2-4(7)8/h3-8,17H,9-16H2,1-2H3,(H,24,30);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide?

(E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 570.60 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 67663218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).