N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide

C35H34BrN3O5 — CID 118434908

About N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide

N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide (PubChem CID 118434908) has the molecular formula C35H34BrN3O5 and a molecular weight of 656.58 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide
• PubChem CID: 118434908
• Molecular Formula: C35H34BrN3O5
• Molecular Weight: 656.58 g/mol
• Exact Mass: 655.17
• IUPAC Name: N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide
• SMILES: CC(=O)NCCNCc1cc(Br)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1cccc(C#N)c1
• InChI: InChI=1S/C35H34BrN3O5/c1-23-28(7-4-8-30(23)27-9-10-32-35(17-27)42-14-13-41-32)22-44-34-18-33(43-21-26-6-3-5-25(15-26)19-37)29(16-31(34)36)20-38-11-12-39-24(2)40/h3-10,15-18,38H,11-14,20-22H2,1-2H3,(H,39,40)
• InChIKey: ZJMRDMXXHNPVID-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 101.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.58
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide?

The IUPAC name of N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide (CID 118434908) is N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide?

The canonical SMILES for N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1cc(Br)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1cccc(C#N)c1.

What is the InChIKey of N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide?

The InChIKey is ZJMRDMXXHNPVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BrN3O5/c1-23-28(7-4-8-30(23)27-9-10-32-35(17-27)42-14-13-41-32)22-44-34-18-33(43-21-26-6-3-5-25(15-26)19-37)29(16-31(34)36)20-38-11-12-39-24(2)40/h3-10,15-18,38H,11-14,20-22H2,1-2H3,(H,39,40).

What are the key properties of N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide?

N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide has a molecular weight of 656.58 g/mol, XLogP of 6.45, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 118434908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).