2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene

C31H36BrNO3 — CID 118256682

About 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene

2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene (PubChem CID 118256682) has the molecular formula C31H36BrNO3 and a molecular weight of 550.54 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene.

Molecular Properties

• Compound Name: 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene
• PubChem CID: 118256682
• Molecular Formula: C31H36BrNO3
• Molecular Weight: 550.54 g/mol
• Exact Mass: 549.19
• IUPAC Name: 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene
• SMILES: BrCc1ccccc1.COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
• InChI: InChI=1S/C24H29NO3.C7H7Br/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;8-6-7-4-2-1-3-5-7/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1-5H,6H2
• InChIKey: AXONCFCBKCUXRI-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	6.94
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-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene?

The IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene (CID 118256682) is 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene.

What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene?

The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene is BrCc1ccccc1.COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.

What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene?

The InChIKey is AXONCFCBKCUXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3.C7H7Br/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;8-6-7-4-2-1-3-5-7/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1-5H,6H2.

What are the key properties of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene?

2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene has a molecular weight of 550.54 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene is sourced from PubChem (CID 118256682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).