N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

C35H36ClN3O3 — CID 90697788

About N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 90697788) has the molecular formula C35H36ClN3O3 and a molecular weight of 582.14 g/mol. Its IUPAC name is N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
• PubChem CID: 90697788
• Molecular Formula: C35H36ClN3O3
• Molecular Weight: 582.14 g/mol
• Exact Mass: 581.24
• IUPAC Name: N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
• SMILES: Cc1cc(/C=N\NC(=O)c2ccc(O)c(Cl)c2)cc(-c2ccccc2)c1OCCN1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C35H36ClN3O3/c1-25-20-28(24-37-38-35(41)30-12-13-33(40)32(36)23-30)22-31(29-10-6-3-7-11-29)34(25)42-19-18-39-16-14-27(15-17-39)21-26-8-4-2-5-9-26/h2-13,20,22-24,27,40H,14-19,21H2,1H3,(H,38,41)/b37-24-
• InChIKey: TYXBQVSGHSAKAW-PNEAAFPUSA-N
• XLogP: 7.12
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.14
LogP ≤ 5	7.12
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 N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The IUPAC name of N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 90697788) is N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.

What is the SMILES notation for N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The canonical SMILES for N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is Cc1cc(/C=N\NC(=O)c2ccc(O)c(Cl)c2)cc(-c2ccccc2)c1OCCN1CCC(Cc2ccccc2)CC1.

What is the InChIKey of N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The InChIKey is TYXBQVSGHSAKAW-PNEAAFPUSA-N. The full InChI is InChI=1S/C35H36ClN3O3/c1-25-20-28(24-37-38-35(41)30-12-13-33(40)32(36)23-30)22-31(29-10-6-3-7-11-29)34(25)42-19-18-39-16-14-27(15-17-39)21-26-8-4-2-5-9-26/h2-13,20,22-24,27,40H,14-19,21H2,1H3,(H,38,41)/b37-24-.

What are the key properties of N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?

N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 582.14 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 90697788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).