2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone

C26H36ClNO3 — CID 159649883

About 2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone

2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone (PubChem CID 159649883) has the molecular formula C26H36ClNO3 and a molecular weight of 446.03 g/mol. Its IUPAC name is 2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone
• PubChem CID: 159649883
• Molecular Formula: C26H36ClNO3
• Molecular Weight: 446.03 g/mol
• Exact Mass: 445.24
• IUPAC Name: 2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone
• SMILES: O=C(CC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CC(Cl)C1
• InChI: InChI=1S/C26H36ClNO3/c27-22-15-21(16-22)24(29)14-19-6-4-18(5-7-19)8-11-28-12-9-20(10-13-28)23-2-1-3-25-26(23)31-17-30-25/h1-3,18-22H,4-17H2
• InChIKey: MRKQTFLUXXFCQB-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.03
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone?

The IUPAC name of 2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone (CID 159649883) is 2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone.

What is the SMILES notation for 2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone?

The canonical SMILES for 2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone is O=C(CC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CC(Cl)C1.

What is the InChIKey of 2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone?

The InChIKey is MRKQTFLUXXFCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClNO3/c27-22-15-21(16-22)24(29)14-19-6-4-18(5-7-19)8-11-28-12-9-20(10-13-28)23-2-1-3-25-26(23)31-17-30-25/h1-3,18-22H,4-17H2.

What are the key properties of 2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone?

2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone has a molecular weight of 446.03 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone is sourced from PubChem (CID 159649883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).