1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one

C24H37BrN2O2 — CID 23029599

About 1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one

1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one (PubChem CID 23029599) has the molecular formula C24H37BrN2O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one
• PubChem CID: 23029599
• Molecular Formula: C24H37BrN2O2
• Molecular Weight: 465.48 g/mol
• Exact Mass: 464.20
• IUPAC Name: 1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCCC(CCCN2CCC(Cc3cc(OC)ccc3Br)CC2)C1
• InChI: InChI=1S/C24H37BrN2O2/c1-3-24(28)27-13-5-7-20(18-27)6-4-12-26-14-10-19(11-15-26)16-21-17-22(29-2)8-9-23(21)25/h8-9,17,19-20H,3-7,10-16,18H2,1-2H3
• InChIKey: BRFAHVRJSGKACZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• 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-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one?

The IUPAC name of 1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one (CID 23029599) is 1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCCC(CCCN2CCC(Cc3cc(OC)ccc3Br)CC2)C1.

What is the InChIKey of 1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one?

The InChIKey is BRFAHVRJSGKACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BrN2O2/c1-3-24(28)27-13-5-7-20(18-27)6-4-12-26-14-10-19(11-15-26)16-21-17-22(29-2)8-9-23(21)25/h8-9,17,19-20H,3-7,10-16,18H2,1-2H3.

What are the key properties of 1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one?

1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one has a molecular weight of 465.48 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 23029599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).