2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid

C26H33F3N2O6 — CID 66988570

About 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid

2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 66988570) has the molecular formula C26H33F3N2O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 66988570
• Molecular Formula: C26H33F3N2O6
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.23
• IUPAC Name: 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCOC1(c2ccccc2C)CN(C(=O)C(N)Cc2ccc(OC)cc2O)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H32N2O4.C2HF3O2/c1-4-5-12-30-24(20-9-7-6-8-17(20)2)15-26(16-24)23(28)21(25)13-18-10-11-19(29-3)14-22(18)27;3-2(4,5)1(6)7/h6-11,14,21,27H,4-5,12-13,15-16,25H2,1-3H3;(H,6,7)
• InChIKey: GZJVHBMDMYHKGQ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 122.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid (CID 66988570) is 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid is CCCCOC1(c2ccccc2C)CN(C(=O)C(N)Cc2ccc(OC)cc2O)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is GZJVHBMDMYHKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4.C2HF3O2/c1-4-5-12-30-24(20-9-7-6-8-17(20)2)15-26(16-24)23(28)21(25)13-18-10-11-19(29-3)14-22(18)27;3-2(4,5)1(6)7/h6-11,14,21,27H,4-5,12-13,15-16,25H2,1-3H3;(H,6,7).

What are the key properties of 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid?

2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 526.55 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66988570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).