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

C36H39F4N3O3 — CID 10240222

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(E)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine (PubChem CID 10240222) has the molecular formula C36H39F4N3O3 and a molecular weight of 637.72 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(E)-pent-1-enyl]-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-[(E)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
• PubChem CID: 10240222
• Molecular Formula: C36H39F4N3O3
• Molecular Weight: 637.72 g/mol
• Exact Mass: 637.29
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(E)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
• SMILES: CCC/C=C/c1nc(-c2ccccc2)n(CCCC)c1CN(Cc1cccc(OC(F)(F)C(F)F)c1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C36H39F4N3O3/c1-3-5-8-16-30-31(43(19-6-4-2)34(41-30)28-13-9-7-10-14-28)24-42(23-27-17-18-32-33(21-27)45-25-44-32)22-26-12-11-15-29(20-26)46-36(39,40)35(37)38/h7-18,20-21,35H,3-6,19,22-25H2,1-2H3/b16-8+
• InChIKey: SKMAFWYJBBAMJG-LZYBPNLTSA-N
• XLogP: 9.33
• TPSA: 48.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.72
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(E)-pent-1-enyl]-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-[(E)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine (CID 10240222) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(E)-pent-1-enyl]-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-[(E)-pent-1-enyl]-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-[(E)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine is CCC/C=C/c1nc(-c2ccccc2)n(CCCC)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-[(E)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine?

The InChIKey is SKMAFWYJBBAMJG-LZYBPNLTSA-N. The full InChI is InChI=1S/C36H39F4N3O3/c1-3-5-8-16-30-31(43(19-6-4-2)34(41-30)28-13-9-7-10-14-28)24-42(23-27-17-18-32-33(21-27)45-25-44-32)22-26-12-11-15-29(20-26)46-36(39,40)35(37)38/h7-18,20-21,35H,3-6,19,22-25H2,1-2H3/b16-8+.

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(E)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine has a molecular weight of 637.72 g/mol, XLogP of 9.33, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(E)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine is sourced from PubChem (CID 10240222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).