2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide

C26H21BrClN3O2 — CID 126355675

About 2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide

2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide (PubChem CID 126355675) has the molecular formula C26H21BrClN3O2 and a molecular weight of 522.83 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
• PubChem CID: 126355675
• Molecular Formula: C26H21BrClN3O2
• Molecular Weight: 522.83 g/mol
• Exact Mass: 521.05
• IUPAC Name: 2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
• SMILES: O=C(CNc1ccc(Br)cc1)N/N=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12
• InChI: InChI=1S/C26H21BrClN3O2/c27-20-8-12-22(13-9-20)29-16-26(32)31-30-15-24-23-4-2-1-3-19(23)7-14-25(24)33-17-18-5-10-21(28)11-6-18/h1-15,29H,16-17H2,(H,31,32)/b30-15-
• InChIKey: RWBWCSJNFLTVKR-MNDYBZJGSA-N
• XLogP: 6.40
• TPSA: 62.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.83
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

The IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide (CID 126355675) is 2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide is O=C(CNc1ccc(Br)cc1)N/N=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12.

What is the InChIKey of 2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

The InChIKey is RWBWCSJNFLTVKR-MNDYBZJGSA-N. The full InChI is InChI=1S/C26H21BrClN3O2/c27-20-8-12-22(13-9-20)29-16-26(32)31-30-15-24-23-4-2-1-3-19(23)7-14-25(24)33-17-18-5-10-21(28)11-6-18/h1-15,29H,16-17H2,(H,31,32)/b30-15-.

What are the key properties of 2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide has a molecular weight of 522.83 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide is sourced from PubChem (CID 126355675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).