4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride

C33H40Cl2N4O — CID 68920908

About 4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride

4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride (PubChem CID 68920908) has the molecular formula C33H40Cl2N4O and a molecular weight of 579.62 g/mol. Its IUPAC name is 4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride.

Molecular Properties

• Compound Name: 4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride
• PubChem CID: 68920908
• Molecular Formula: C33H40Cl2N4O
• Molecular Weight: 579.62 g/mol
• Exact Mass: 578.26
• IUPAC Name: 4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride
• SMILES: CNC.Cc1c(C=Cc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl
• InChI: InChI=1S/C31H31N3O.C2H7N.2ClH/c1-23-28(13-11-24-7-9-26(21-32)10-8-24)14-15-29-30(33-35-31(23)29)16-12-25-17-19-34(20-18-25)22-27-5-3-2-4-6-27;1-3-2;;/h2-11,13-15,25H,12,16-20,22H2,1H3;3H,1-2H3;2*1H
• InChIKey: YYRARDVRPFQMLJ-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 65.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride?

The IUPAC name of 4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride (CID 68920908) is 4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride.

What is the SMILES notation for 4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride?

The canonical SMILES for 4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride is CNC.Cc1c(C=Cc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl.

What is the InChIKey of 4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride?

The InChIKey is YYRARDVRPFQMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O.C2H7N.2ClH/c1-23-28(13-11-24-7-9-26(21-32)10-8-24)14-15-29-30(33-35-31(23)29)16-12-25-17-19-34(20-18-25)22-27-5-3-2-4-6-27;1-3-2;;/h2-11,13-15,25H,12,16-20,22H2,1H3;3H,1-2H3;2*1H.

What are the key properties of 4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride?

4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride has a molecular weight of 579.62 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride is sourced from PubChem (CID 68920908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).