2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide

C32H45N3O2 — CID 142219958

About 2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide

2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide (PubChem CID 142219958) has the molecular formula C32H45N3O2 and a molecular weight of 503.73 g/mol. Its IUPAC name is 2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide
• PubChem CID: 142219958
• Molecular Formula: C32H45N3O2
• Molecular Weight: 503.73 g/mol
• Exact Mass: 503.35
• IUPAC Name: 2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide
• SMILES: CC(C)[C@H]1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC1CCCCC(CC(N)=O)CC1
• InChI: InChI=1S/C32H45N3O2/c1-24(2)29-23-34(32(27-13-5-3-6-14-27)28-15-7-4-8-16-28)19-20-35(29)31(37)22-26-12-10-9-11-25(17-18-26)21-30(33)36/h3-8,13-16,24-26,29,32H,9-12,17-23H2,1-2H3,(H2,33,36)/t25?,26?,29-/m1/s1
• InChIKey: KCALEKOKCOCPPE-YITPRAEKSA-N
• XLogP: 5.80
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.73
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide?

The IUPAC name of 2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide (CID 142219958) is 2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide.

What is the SMILES notation for 2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide?

The canonical SMILES for 2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide is CC(C)[C@H]1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC1CCCCC(CC(N)=O)CC1.

What is the InChIKey of 2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide?

The InChIKey is KCALEKOKCOCPPE-YITPRAEKSA-N. The full InChI is InChI=1S/C32H45N3O2/c1-24(2)29-23-34(32(27-13-5-3-6-14-27)28-15-7-4-8-16-28)19-20-35(29)31(37)22-26-12-10-9-11-25(17-18-26)21-30(33)36/h3-8,13-16,24-26,29,32H,9-12,17-23H2,1-2H3,(H2,33,36)/t25?,26?,29-/m1/s1.

What are the key properties of 2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide?

2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide has a molecular weight of 503.73 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide is sourced from PubChem (CID 142219958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).