N-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine

C33H35F2N3O4 — CID 177379272

About N-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 177379272) has the molecular formula C33H35F2N3O4 and a molecular weight of 575.66 g/mol. Its IUPAC name is N-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 177379272
• Molecular Formula: C33H35F2N3O4
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.26
• IUPAC Name: N-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCNCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C(F)F)cc1OCc1cccnc1
• InChI: InChI=1S/C33H35F2N3O4/c1-38(2)14-13-37-20-25-8-10-27(18-30(25)42-21-23-5-4-12-36-19-23)41-22-26-6-3-7-28(32(26)33(34)35)24-9-11-29-31(17-24)40-16-15-39-29/h3-12,17-19,33,37H,13-16,20-22H2,1-2H3
• InChIKey: GSUZIPCPGLSFAJ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 65.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
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-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 177379272) is N-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C(F)F)cc1OCc1cccnc1.

What is the InChIKey of N-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is GSUZIPCPGLSFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N3O4/c1-38(2)14-13-37-20-25-8-10-27(18-30(25)42-21-23-5-4-12-36-19-23)41-22-26-6-3-7-28(32(26)33(34)35)24-9-11-29-31(17-24)40-16-15-39-29/h3-12,17-19,33,37H,13-16,20-22H2,1-2H3.

What are the key properties of N-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

N-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 575.66 g/mol, XLogP of 6.27, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 177379272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).