3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C30H34F3N3O5 — CID 44536820

About 3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44536820) has the molecular formula C30H34F3N3O5 and a molecular weight of 573.61 g/mol. Its IUPAC name is 3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536820
• Molecular Formula: C30H34F3N3O5
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.25
• IUPAC Name: 3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1cccc(C(=O)Nc2cccc(CN3CCCN(Cc4cccc(O)c4)CC3)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H33N3O3.C2HF3O2/c1-2-34-27-12-5-9-24(19-27)28(33)29-25-10-3-7-22(17-25)20-30-13-6-14-31(16-15-30)21-23-8-4-11-26(32)18-23;3-2(4,5)1(6)7/h3-5,7-12,17-19,32H,2,6,13-16,20-21H2,1H3,(H,29,33);(H,6,7)
• InChIKey: FNYMKXJBSWKDOT-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44536820) is 3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CCOc1cccc(C(=O)Nc2cccc(CN3CCCN(Cc4cccc(O)c4)CC3)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is FNYMKXJBSWKDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3.C2HF3O2/c1-2-34-27-12-5-9-24(19-27)28(33)29-25-10-3-7-22(17-25)20-30-13-6-14-31(16-15-30)21-23-8-4-11-26(32)18-23;3-2(4,5)1(6)7/h3-5,7-12,17-19,32H,2,6,13-16,20-21H2,1H3,(H,29,33);(H,6,7).

What are the key properties of 3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 573.61 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).