N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide

C31H36N2O2 — CID 67184093

About N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide

N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide (PubChem CID 67184093) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide
• PubChem CID: 67184093
• Molecular Formula: C31H36N2O2
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.28
• IUPAC Name: N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide
• SMILES: C[C@H](CN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)N(Cc1ccccc1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C31H36N2O2/c1-23(21-33-28-15-16-29(33)19-27(18-28)26-13-8-14-30(34)20-26)32(22-25-11-6-3-7-12-25)31(35)17-24-9-4-2-5-10-24/h2-14,20,23,27-29,34H,15-19,21-22H2,1H3/t23-,27?,28-,29+/m1/s1
• InChIKey: AKXBEMDXMYDZEW-ISKXUOJESA-N
• XLogP: 5.76
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide?

The IUPAC name of N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide (CID 67184093) is N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide?

The canonical SMILES for N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide is C[C@H](CN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)N(Cc1ccccc1)C(=O)Cc1ccccc1.

What is the InChIKey of N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide?

The InChIKey is AKXBEMDXMYDZEW-ISKXUOJESA-N. The full InChI is InChI=1S/C31H36N2O2/c1-23(21-33-28-15-16-29(33)19-27(18-28)26-13-8-14-30(34)20-26)32(22-25-11-6-3-7-12-25)31(35)17-24-9-4-2-5-10-24/h2-14,20,23,27-29,34H,15-19,21-22H2,1H3/t23-,27?,28-,29+/m1/s1.

What are the key properties of N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide?

N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide has a molecular weight of 468.64 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 67184093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).