N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide

C27H23BrN2O4 — CID 126330028

About N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide

N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide (PubChem CID 126330028) has the molecular formula C27H23BrN2O4 and a molecular weight of 519.40 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide
• PubChem CID: 126330028
• Molecular Formula: C27H23BrN2O4
• Molecular Weight: 519.40 g/mol
• Exact Mass: 518.08
• IUPAC Name: N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)N/N=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)cc1OC
• InChI: InChI=1S/C27H23BrN2O4/c1-32-25-13-11-20(15-26(25)33-2)27(31)30-29-16-18-10-12-24(23(28)14-18)34-17-21-8-5-7-19-6-3-4-9-22(19)21/h3-16H,17H2,1-2H3,(H,30,31)/b29-16+
• InChIKey: QAXRVOKDMIIVRT-MUFRIFMGSA-N
• XLogP: 5.96
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
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-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide?

The IUPAC name of N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide (CID 126330028) is N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N/N=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)cc1OC.

What is the InChIKey of N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide?

The InChIKey is QAXRVOKDMIIVRT-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H23BrN2O4/c1-32-25-13-11-20(15-26(25)33-2)27(31)30-29-16-18-10-12-24(23(28)14-18)34-17-21-8-5-7-19-6-3-4-9-22(19)21/h3-16H,17H2,1-2H3,(H,30,31)/b29-16+.

What are the key properties of N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide?

N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide has a molecular weight of 519.40 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 126330028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).