3-chloro-N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C30H26Cl2N4O3 — CID 10951864

About 3-chloro-N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 10951864) has the molecular formula C30H26Cl2N4O3 and a molecular weight of 561.47 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
• PubChem CID: 10951864
• Molecular Formula: C30H26Cl2N4O3
• Molecular Weight: 561.47 g/mol
• Exact Mass: 560.14
• IUPAC Name: 3-chloro-N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
• SMILES: O=C(N/N=C/c1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
• InChI: InChI=1S/C30H26Cl2N4O3/c31-23-9-5-20(6-10-23)19-35-13-15-36(16-14-35)30(39)26-11-7-22(24-3-1-2-4-25(24)26)18-33-34-29(38)21-8-12-28(37)27(32)17-21/h1-12,17-18,37H,13-16,19H2,(H,34,38)/b33-18+
• InChIKey: KGZLHPADKMMSEL-DPNNOFEESA-N
• XLogP: 5.57
• TPSA: 85.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.47
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The IUPAC name of 3-chloro-N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 10951864) is 3-chloro-N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

What is the SMILES notation for 3-chloro-N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The canonical SMILES for 3-chloro-N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is O=C(N/N=C/c1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1.

What is the InChIKey of 3-chloro-N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The InChIKey is KGZLHPADKMMSEL-DPNNOFEESA-N. The full InChI is InChI=1S/C30H26Cl2N4O3/c31-23-9-5-20(6-10-23)19-35-13-15-36(16-14-35)30(39)26-11-7-22(24-3-1-2-4-25(24)26)18-33-34-29(38)21-8-12-28(37)27(32)17-21/h1-12,17-18,37H,13-16,19H2,(H,34,38)/b33-18+.

What are the key properties of 3-chloro-N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

3-chloro-N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 561.47 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 10951864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).