N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

C29H31BrClN3O5 — CID 3969739

About N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (PubChem CID 3969739) has the molecular formula C29H31BrClN3O5 and a molecular weight of 616.94 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.

Molecular Properties

• Compound Name: N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
• PubChem CID: 3969739
• Molecular Formula: C29H31BrClN3O5
• Molecular Weight: 616.94 g/mol
• Exact Mass: 615.11
• IUPAC Name: N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
• SMILES: CCOc1cc(C=NNC(=O)C(C(=O)Nc2ccc(OC)cc2)C(C)C)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C29H31BrClN3O5/c1-5-38-25-15-19(14-23(30)27(25)39-17-20-8-6-7-9-24(20)31)16-32-34-29(36)26(18(2)3)28(35)33-21-10-12-22(37-4)13-11-21/h6-16,18,26H,5,17H2,1-4H3,(H,33,35)(H,34,36)
• InChIKey: MFEADYQUSJMAPJ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.94
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (CID 3969739) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.

What is the SMILES notation for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is CCOc1cc(C=NNC(=O)C(C(=O)Nc2ccc(OC)cc2)C(C)C)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

The InChIKey is MFEADYQUSJMAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrClN3O5/c1-5-38-25-15-19(14-23(30)27(25)39-17-20-8-6-7-9-24(20)31)16-32-34-29(36)26(18(2)3)28(35)33-21-10-12-22(37-4)13-11-21/h6-16,18,26H,5,17H2,1-4H3,(H,33,35)(H,34,36).

What are the key properties of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide has a molecular weight of 616.94 g/mol, XLogP of 6.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is sourced from PubChem (CID 3969739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).