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

C34H37N3O5 — CID 118435134

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

N-[2-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethyl]acetamide (PubChem CID 118435134) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is N-[2-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethyl]acetamide
• PubChem CID: 118435134
• Molecular Formula: C34H37N3O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.27
• IUPAC Name: N-[2-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethyl]acetamide
• SMILES: CC(=O)NCCNCc1cc(C)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1cccnc1
• InChI: InChI=1S/C34H37N3O5/c1-23-16-29(20-36-12-13-37-25(3)38)33(41-21-26-6-5-11-35-19-26)18-32(23)42-22-28-7-4-8-30(24(28)2)27-9-10-31-34(17-27)40-15-14-39-31/h4-11,16-19,36H,12-15,20-22H2,1-3H3,(H,37,38)
• InChIKey: OLPQHGVNFHEYER-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 90.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	5.52
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-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethyl]acetamide?

The IUPAC name of N-[2-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethyl]acetamide (CID 118435134) is N-[2-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethyl]acetamide.

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

The canonical SMILES for N-[2-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1cc(C)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1cccnc1.

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

The InChIKey is OLPQHGVNFHEYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-23-16-29(20-36-12-13-37-25(3)38)33(41-21-26-6-5-11-35-19-26)18-32(23)42-22-28-7-4-8-30(24(28)2)27-9-10-31-34(17-27)40-15-14-39-31/h4-11,16-19,36H,12-15,20-22H2,1-3H3,(H,37,38).

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

N-[2-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethyl]acetamide has a molecular weight of 567.69 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 118435134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).