1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride

C25H37BrCl2N2O2 — CID 18002900

About 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride

1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride (PubChem CID 18002900) has the molecular formula C25H37BrCl2N2O2 and a molecular weight of 548.39 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
• PubChem CID: 18002900
• Molecular Formula: C25H37BrCl2N2O2
• Molecular Weight: 548.39 g/mol
• Exact Mass: 546.14
• IUPAC Name: 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
• SMILES: CC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccccc3Br)CC2)cc1.Cl.Cl
• InChI: InChI=1S/C25H35BrN2O2.2ClH/c1-20(2)30-23-10-8-22(9-11-23)27(3)17-13-25(29)14-18-28(19-15-25)16-12-21-6-4-5-7-24(21)26;;/h4-11,20,29H,12-19H2,1-3H3;2*1H
• InChIKey: FGYPTPFNFDQQRF-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.39
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?

The IUPAC name of 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride (CID 18002900) is 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride.

What is the SMILES notation for 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?

The canonical SMILES for 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride is CC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccccc3Br)CC2)cc1.Cl.Cl.

What is the InChIKey of 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?

The InChIKey is FGYPTPFNFDQQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN2O2.2ClH/c1-20(2)30-23-10-8-22(9-11-23)27(3)17-13-25(29)14-18-28(19-15-25)16-12-21-6-4-5-7-24(21)26;;/h4-11,20,29H,12-19H2,1-3H3;2*1H.

What are the key properties of 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?

1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride has a molecular weight of 548.39 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride is sourced from PubChem (CID 18002900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).