1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

C29H41Cl2N3O2 — CID 68917776

About 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (PubChem CID 68917776) has the molecular formula C29H41Cl2N3O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.

Molecular Properties

• Compound Name: 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
• PubChem CID: 68917776
• Molecular Formula: C29H41Cl2N3O2
• Molecular Weight: 534.57 g/mol
• Exact Mass: 533.26
• IUPAC Name: 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
• SMILES: CC(C)=CCOc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1CN(C)C.Cl.Cl
• InChI: InChI=1S/C29H39N3O2.2ClH/c1-22(2)16-19-33-28-13-11-25-27(30-34-29(25)26(28)21-31(3)4)12-10-23-14-17-32(18-15-23)20-24-8-6-5-7-9-24;;/h5-9,11,13,16,23H,10,12,14-15,17-21H2,1-4H3;2*1H
• InChIKey: SUIKIIABCUBHBU-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 41.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?

The IUPAC name of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (CID 68917776) is 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.

What is the SMILES notation for 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?

The canonical SMILES for 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is CC(C)=CCOc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1CN(C)C.Cl.Cl.

What is the InChIKey of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?

The InChIKey is SUIKIIABCUBHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2.2ClH/c1-22(2)16-19-33-28-13-11-25-27(30-34-29(25)26(28)21-31(3)4)12-10-23-14-17-32(18-15-23)20-24-8-6-5-7-9-24;;/h5-9,11,13,16,23H,10,12,14-15,17-21H2,1-4H3;2*1H.

What are the key properties of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?

1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride has a molecular weight of 534.57 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is sourced from PubChem (CID 68917776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).