2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone

C45H68N6O4 — CID 157267638

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone (PubChem CID 157267638) has the molecular formula C45H68N6O4 and a molecular weight of 757.08 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone
• PubChem CID: 157267638
• Molecular Formula: C45H68N6O4
• Molecular Weight: 757.08 g/mol
• Exact Mass: 756.53
• IUPAC Name: 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCNC[C@@H]2C(C)C)CC1
• InChI: InChI=1S/C29H39N3O2.C16H29N3O2/c1-22(2)27-21-31(29(25-10-6-4-7-11-25)26-12-8-5-9-13-26)18-19-32(27)28(34)20-24-14-16-30(17-15-24)23(3)33;1-12(2)15-11-17-6-9-19(15)16(21)10-14-4-7-18(8-5-14)13(3)20/h4-13,22,24,27,29H,14-21H2,1-3H3;12,14-15,17H,4-11H2,1-3H3/t27-;15-/m11/s1
• InChIKey: AYEHNNHUYLMMKT-MQHZMAQTSA-N
• XLogP: 5.68
• TPSA: 96.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.08
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone?

The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone (CID 157267638) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCNC[C@@H]2C(C)C)CC1.

What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone?

The InChIKey is AYEHNNHUYLMMKT-MQHZMAQTSA-N. The full InChI is InChI=1S/C29H39N3O2.C16H29N3O2/c1-22(2)27-21-31(29(25-10-6-4-7-11-25)26-12-8-5-9-13-26)18-19-32(27)28(34)20-24-14-16-30(17-15-24)23(3)33;1-12(2)15-11-17-6-9-19(15)16(21)10-14-4-7-18(8-5-14)13(3)20/h4-13,22,24,27,29H,14-21H2,1-3H3;12,14-15,17H,4-11H2,1-3H3/t27-;15-/m11/s1.

What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone?

2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone has a molecular weight of 757.08 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone is sourced from PubChem (CID 157267638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).