1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride

C24H35Cl3N2O2 — CID 21300675

About 1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride

1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride (PubChem CID 21300675) has the molecular formula C24H35Cl3N2O2 and a molecular weight of 489.92 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
• PubChem CID: 21300675
• Molecular Formula: C24H35Cl3N2O2
• Molecular Weight: 489.92 g/mol
• Exact Mass: 488.18
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
• SMILES: CC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3cccc(Cl)c3)CC2)cc1.Cl.Cl
• InChI: InChI=1S/C24H33ClN2O2.2ClH/c1-19(2)29-23-9-7-22(8-10-23)26(3)14-11-24(28)12-15-27(16-13-24)18-20-5-4-6-21(25)17-20;;/h4-10,17,19,28H,11-16,18H2,1-3H3;2*1H
• InChIKey: PJDLIHOZFBGFET-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.92
LogP ≤ 5	5.82
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-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?

The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride (CID 21300675) is 1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride.

What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?

The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride is CC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3cccc(Cl)c3)CC2)cc1.Cl.Cl.

What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?

The InChIKey is PJDLIHOZFBGFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O2.2ClH/c1-19(2)29-23-9-7-22(8-10-23)26(3)14-11-24(28)12-15-27(16-13-24)18-20-5-4-6-21(25)17-20;;/h4-10,17,19,28H,11-16,18H2,1-3H3;2*1H.

What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride?

1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride has a molecular weight of 489.92 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride is sourced from PubChem (CID 21300675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).