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

C25H38Cl2N2O3 — CID 21300860

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

4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-(2-phenoxyethyl)piperidin-4-ol;dihydrochloride (PubChem CID 21300860) has the molecular formula C25H38Cl2N2O3 and a molecular weight of 485.50 g/mol. Its IUPAC name is 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-(2-phenoxyethyl)piperidin-4-ol;dihydrochloride.

Molecular Properties

• Compound Name: 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-(2-phenoxyethyl)piperidin-4-ol;dihydrochloride
• PubChem CID: 21300860
• Molecular Formula: C25H38Cl2N2O3
• Molecular Weight: 485.50 g/mol
• Exact Mass: 484.23
• IUPAC Name: 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-(2-phenoxyethyl)piperidin-4-ol;dihydrochloride
• SMILES: CC(C)Oc1ccc(N(C)CCC2(O)CCN(CCOc3ccccc3)CC2)cc1.Cl.Cl
• InChI: InChI=1S/C25H36N2O3.2ClH/c1-21(2)30-24-11-9-22(10-12-24)26(3)16-13-25(28)14-17-27(18-15-25)19-20-29-23-7-5-4-6-8-23;;/h4-12,21,28H,13-20H2,1-3H3;2*1H
• InChIKey: VXTNJQHKAIMSOR-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-(2-phenoxyethyl)piperidin-4-ol;dihydrochloride (CID 21300860) is 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-(2-phenoxyethyl)piperidin-4-ol;dihydrochloride.

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

The canonical SMILES for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-(2-phenoxyethyl)piperidin-4-ol;dihydrochloride is CC(C)Oc1ccc(N(C)CCC2(O)CCN(CCOc3ccccc3)CC2)cc1.Cl.Cl.

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

The InChIKey is VXTNJQHKAIMSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3.2ClH/c1-21(2)30-24-11-9-22(10-12-24)26(3)16-13-25(28)14-17-27(18-15-25)19-20-29-23-7-5-4-6-8-23;;/h4-12,21,28H,13-20H2,1-3H3;2*1H.

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

4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-(2-phenoxyethyl)piperidin-4-ol;dihydrochloride has a molecular weight of 485.50 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-(2-phenoxyethyl)piperidin-4-ol;dihydrochloride is sourced from PubChem (CID 21300860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).