N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C36H36N6O6 — CID 6529104

About N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6529104) has the molecular formula C36H36N6O6 and a molecular weight of 648.72 g/mol. Its IUPAC name is N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 6529104
• Molecular Formula: C36H36N6O6
• Molecular Weight: 648.72 g/mol
• Exact Mass: 648.27
• IUPAC Name: N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C\c2ccc(OC)c(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)cc1
• InChI: InChI=1S/C36H36N6O6/c1-47-32-15-8-26(9-16-32)23-33(38-35(43)28-6-4-3-5-7-28)36(44)39-37-24-27-10-17-34(48-2)29(22-27)25-40-18-20-41(21-19-40)30-11-13-31(14-12-30)42(45)46/h3-17,22-24H,18-21,25H2,1-2H3,(H,38,43)(H,39,44)/b33-23-,37-24-
• InChIKey: JXWRFVFACCSJJY-ROSJUQAVSA-N
• XLogP: 4.86
• TPSA: 138.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.72
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 6529104) is N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C\c2ccc(OC)c(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)cc1.

What is the InChIKey of N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is JXWRFVFACCSJJY-ROSJUQAVSA-N. The full InChI is InChI=1S/C36H36N6O6/c1-47-32-15-8-26(9-16-32)23-33(38-35(43)28-6-4-3-5-7-28)36(44)39-37-24-27-10-17-34(48-2)29(22-27)25-40-18-20-41(21-19-40)30-11-13-31(14-12-30)42(45)46/h3-17,22-24H,18-21,25H2,1-2H3,(H,38,43)(H,39,44)/b33-23-,37-24-.

What are the key properties of N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 648.72 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6529104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).