N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine

C33H38FN3O3 — CID 18437742

About N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine

N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine (PubChem CID 18437742) has the molecular formula C33H38FN3O3 and a molecular weight of 543.68 g/mol. Its IUPAC name is N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine.

Molecular Properties

• Compound Name: N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
• PubChem CID: 18437742
• Molecular Formula: C33H38FN3O3
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.29
• IUPAC Name: N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
• SMILES: CCCCn1c(-c2ccccc2C)nc(F)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H38FN3O3/c1-4-6-16-37-29(32(34)35-33(37)28-13-8-7-10-24(28)3)23-36(21-25-11-9-12-27(19-25)38-5-2)22-26-14-15-30-31(20-26)40-18-17-39-30/h7-15,19-20H,4-6,16-18,21-23H2,1-3H3
• InChIKey: HREZTBVKKVEOCC-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 48.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine?

The IUPAC name of N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine (CID 18437742) is N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine.

What is the SMILES notation for N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine?

The canonical SMILES for N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine is CCCCn1c(-c2ccccc2C)nc(F)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCCO2.

What is the InChIKey of N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine?

The InChIKey is HREZTBVKKVEOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O3/c1-4-6-16-37-29(32(34)35-33(37)28-13-8-7-10-24(28)3)23-36(21-25-11-9-12-27(19-25)38-5-2)22-26-14-15-30-31(20-26)40-18-17-39-30/h7-15,19-20H,4-6,16-18,21-23H2,1-3H3.

What are the key properties of N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine?

N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine has a molecular weight of 543.68 g/mol, XLogP of 7.17, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine is sourced from PubChem (CID 18437742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).