but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide

C32H36N4O7 — CID 159842364

About but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide

but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide (PubChem CID 159842364) has the molecular formula C32H36N4O7 and a molecular weight of 588.66 g/mol. Its IUPAC name is but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
• PubChem CID: 159842364
• Molecular Formula: C32H36N4O7
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.26
• IUPAC Name: but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
• SMILES: COc1ccc(NC(=O)c2ccc(-c3ccc(C(C)=NO)cc3)c(C)c2)cc1N1CCN(C)CC1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C28H32N4O3.C4H4O4/c1-19-17-23(9-11-25(19)22-7-5-21(6-8-22)20(2)30-34)28(33)29-24-10-12-27(35-4)26(18-24)32-15-13-31(3)14-16-32;5-3(6)1-2-4(7)8/h5-12,17-18,34H,13-16H2,1-4H3,(H,29,33);1-2H,(H,5,6)(H,7,8)
• InChIKey: NOVMMYWMKQVBKG-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 152.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide?

The IUPAC name of but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide (CID 159842364) is but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide.

What is the SMILES notation for but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide?

The canonical SMILES for but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide is COc1ccc(NC(=O)c2ccc(-c3ccc(C(C)=NO)cc3)c(C)c2)cc1N1CCN(C)CC1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide?

The InChIKey is NOVMMYWMKQVBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3.C4H4O4/c1-19-17-23(9-11-25(19)22-7-5-21(6-8-22)20(2)30-34)28(33)29-24-10-12-27(35-4)26(18-24)32-15-13-31(3)14-16-32;5-3(6)1-2-4(7)8/h5-12,17-18,34H,13-16H2,1-4H3,(H,29,33);1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide?

but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide has a molecular weight of 588.66 g/mol, XLogP of 4.58, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide is sourced from PubChem (CID 159842364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).