3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

C24H28Cl2N6O4 — CID 6292757

About 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 6292757) has the molecular formula C24H28Cl2N6O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
• PubChem CID: 6292757
• Molecular Formula: C24H28Cl2N6O4
• Molecular Weight: 535.43 g/mol
• Exact Mass: 534.15
• IUPAC Name: 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
• SMILES: CC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N/N=C\c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H28Cl2N6O4/c1-15(2)22(28-23(33)17-5-6-18(25)19(26)13-17)24(34)29-27-14-16-4-7-20(21(12-16)32(35)36)31-10-8-30(3)9-11-31/h4-7,12-15,22H,8-11H2,1-3H3,(H,28,33)(H,29,34)/b27-14-
• InChIKey: HUZRVCKUYLANDZ-VYYCAZPPSA-N
• XLogP: 3.56
• TPSA: 120.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 6292757) is 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N/N=C\c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1.

What is the InChIKey of 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

The InChIKey is HUZRVCKUYLANDZ-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H28Cl2N6O4/c1-15(2)22(28-23(33)17-5-6-18(25)19(26)13-17)24(34)29-27-14-16-4-7-20(21(12-16)32(35)36)31-10-8-30(3)9-11-31/h4-7,12-15,22H,8-11H2,1-3H3,(H,28,33)(H,29,34)/b27-14-.

What are the key properties of 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 535.43 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 6292757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).