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

C25H35BrN2O2 — CID 18002847

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

1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol (PubChem CID 18002847) has the molecular formula C25H35BrN2O2 and a molecular weight of 475.47 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
• PubChem CID: 18002847
• Molecular Formula: C25H35BrN2O2
• Molecular Weight: 475.47 g/mol
• Exact Mass: 474.19
• IUPAC Name: 1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
• SMILES: CC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccc(Br)cc3)CC2)cc1
• InChI: InChI=1S/C25H35BrN2O2/c1-20(2)30-24-10-8-23(9-11-24)27(3)17-13-25(29)14-18-28(19-15-25)16-12-21-4-6-22(26)7-5-21/h4-11,20,29H,12-19H2,1-3H3
• InChIKey: FZWJNQVDQXGMSF-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.47
LogP ≤ 5	5.13
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-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol?

The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol (CID 18002847) is 1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol.

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

The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol is CC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccc(Br)cc3)CC2)cc1.

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

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

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

1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol has a molecular weight of 475.47 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol is sourced from PubChem (CID 18002847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).