3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline

C39H42N2O6 — CID 141224972

About 3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline

3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline (PubChem CID 141224972) has the molecular formula C39H42N2O6 and a molecular weight of 634.77 g/mol. Its IUPAC name is 3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline
• PubChem CID: 141224972
• Molecular Formula: C39H42N2O6
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.30
• IUPAC Name: 3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline
• SMILES: CC(C)(c1ccc(Oc2cccc(N(CC3CO3)CC3CO3)c2)cc1)c1ccc(Oc2cccc(N(CC3CO3)CC3CO3)c2)cc1
• InChI: InChI=1S/C39H42N2O6/c1-39(2,27-9-13-31(14-10-27)46-33-7-3-5-29(17-33)40(19-35-23-42-35)20-36-24-43-36)28-11-15-32(16-12-28)47-34-8-4-6-30(18-34)41(21-37-25-44-37)22-38-26-45-38/h3-18,35-38H,19-26H2,1-2H3
• InChIKey: VIAGNODXEJOHRL-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 75.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline?

The IUPAC name of 3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline (CID 141224972) is 3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline.

What is the SMILES notation for 3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline?

The canonical SMILES for 3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline is CC(C)(c1ccc(Oc2cccc(N(CC3CO3)CC3CO3)c2)cc1)c1ccc(Oc2cccc(N(CC3CO3)CC3CO3)c2)cc1.

What is the InChIKey of 3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline?

The InChIKey is VIAGNODXEJOHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O6/c1-39(2,27-9-13-31(14-10-27)46-33-7-3-5-29(17-33)40(19-35-23-42-35)20-36-24-43-36)28-11-15-32(16-12-28)47-34-8-4-6-30(18-34)41(21-37-25-44-37)22-38-26-45-38/h3-18,35-38H,19-26H2,1-2H3.

What are the key properties of 3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline?

3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 634.77 g/mol, XLogP of 6.81, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 141224972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).