3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide

C34H35ClN4O3 — CID 59091844

About 3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide (PubChem CID 59091844) has the molecular formula C34H35ClN4O3 and a molecular weight of 583.13 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide
• PubChem CID: 59091844
• Molecular Formula: C34H35ClN4O3
• Molecular Weight: 583.13 g/mol
• Exact Mass: 582.24
• IUPAC Name: 3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide
• SMILES: Cc1cccc(N2CCN(CCOc3c(C)cc(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cc3-c3ccccc3)CC2)c1
• InChI: InChI=1S/C34H35ClN4O3/c1-24-7-6-10-29(19-24)39-15-13-38(14-16-39)17-18-42-33-25(2)20-26(21-30(33)27-8-4-3-5-9-27)23-36-37-34(41)28-11-12-32(40)31(35)22-28/h3-12,19-23,40H,13-18H2,1-2H3,(H,37,41)/b36-23+
• InChIKey: CUANPHQFGINFHC-GOJREDGKSA-N
• XLogP: 6.29
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.13
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide?

The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide (CID 59091844) is 3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide.

What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide?

The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide is Cc1cccc(N2CCN(CCOc3c(C)cc(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cc3-c3ccccc3)CC2)c1.

What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide?

The InChIKey is CUANPHQFGINFHC-GOJREDGKSA-N. The full InChI is InChI=1S/C34H35ClN4O3/c1-24-7-6-10-29(19-24)39-15-13-38(14-16-39)17-18-42-33-25(2)20-26(21-30(33)27-8-4-3-5-9-27)23-36-37-34(41)28-11-12-32(40)31(35)22-28/h3-12,19-23,40H,13-18H2,1-2H3,(H,37,41)/b36-23+.

What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide?

3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide has a molecular weight of 583.13 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide is sourced from PubChem (CID 59091844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).