N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine

C39H39F4N3O4 — CID 10153535

About N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine (PubChem CID 10153535) has the molecular formula C39H39F4N3O4 and a molecular weight of 689.75 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
• PubChem CID: 10153535
• Molecular Formula: C39H39F4N3O4
• Molecular Weight: 689.75 g/mol
• Exact Mass: 689.29
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
• SMILES: CCCCn1c(-c2ccccc2)nc(-c2ccc(OCC)cc2)c1CN(Cc1cccc(OC(F)(F)C(F)F)c1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C39H39F4N3O4/c1-3-5-20-46-33(36(29-15-17-31(18-16-29)47-4-2)44-37(46)30-11-7-6-8-12-30)25-45(24-28-14-19-34-35(22-28)49-26-48-34)23-27-10-9-13-32(21-27)50-39(42,43)38(40)41/h6-19,21-22,38H,3-5,20,23-26H2,1-2H3
• InChIKey: BMWZSDSLCFGPSS-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 57.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.75
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine (CID 10153535) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine is CCCCn1c(-c2ccccc2)nc(-c2ccc(OCC)cc2)c1CN(Cc1cccc(OC(F)(F)C(F)F)c1)Cc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine?

The InChIKey is BMWZSDSLCFGPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F4N3O4/c1-3-5-20-46-33(36(29-15-17-31(18-16-29)47-4-2)44-37(46)30-11-7-6-8-12-30)25-45(24-28-14-19-34-35(22-28)49-26-48-34)23-27-10-9-13-32(21-27)50-39(42,43)38(40)41/h6-19,21-22,38H,3-5,20,23-26H2,1-2H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine?

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine has a molecular weight of 689.75 g/mol, XLogP of 9.58, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine is sourced from PubChem (CID 10153535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).