1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone

C24H37BrN2O2 — CID 23028959

About 1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone

1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 23028959) has the molecular formula C24H37BrN2O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone
• PubChem CID: 23028959
• Molecular Formula: C24H37BrN2O2
• Molecular Weight: 465.48 g/mol
• Exact Mass: 464.20
• IUPAC Name: 1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC(CCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)C1
• InChI: InChI=1S/C24H37BrN2O2/c1-18(2)29-23-6-7-24(25)22(16-23)15-20-8-12-26(13-9-20)14-10-21-5-4-11-27(17-21)19(3)28/h6-7,16,18,20-21H,4-5,8-15,17H2,1-3H3
• InChIKey: TVFOZKYUEIGQOH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone (CID 23028959) is 1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(CCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)C1.

What is the InChIKey of 1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone?

The InChIKey is TVFOZKYUEIGQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BrN2O2/c1-18(2)29-23-6-7-24(25)22(16-23)15-20-8-12-26(13-9-20)14-10-21-5-4-11-27(17-21)19(3)28/h6-7,16,18,20-21H,4-5,8-15,17H2,1-3H3.

What are the key properties of 1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone?

1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 465.48 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 23028959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).