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

C31H36Cl2N4O — CID 68917960

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

3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile;dihydrochloride (PubChem CID 68917960) has the molecular formula C31H36Cl2N4O and a molecular weight of 551.56 g/mol. Its IUPAC name is 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile;dihydrochloride.

Molecular Properties

• Compound Name: 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile;dihydrochloride
• PubChem CID: 68917960
• Molecular Formula: C31H36Cl2N4O
• Molecular Weight: 551.56 g/mol
• Exact Mass: 550.23
• IUPAC Name: 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile;dihydrochloride
• SMILES: CN(C)Cc1c(-c2cccc(C#N)c2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl
• InChI: InChI=1S/C31H34N4O.2ClH/c1-34(2)22-29-27(26-10-6-9-25(19-26)20-32)12-13-28-30(33-36-31(28)29)14-11-23-15-17-35(18-16-23)21-24-7-4-3-5-8-24;;/h3-10,12-13,19,23H,11,14-18,21-22H2,1-2H3;2*1H
• InChIKey: WSASTIXVSWWMFA-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 56.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile;dihydrochloride (CID 68917960) is 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile;dihydrochloride.

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

The canonical SMILES for 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile;dihydrochloride is CN(C)Cc1c(-c2cccc(C#N)c2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl.

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

The InChIKey is WSASTIXVSWWMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O.2ClH/c1-34(2)22-29-27(26-10-6-9-25(19-26)20-32)12-13-28-30(33-36-31(28)29)14-11-23-15-17-35(18-16-23)21-24-7-4-3-5-8-24;;/h3-10,12-13,19,23H,11,14-18,21-22H2,1-2H3;2*1H.

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

3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile;dihydrochloride has a molecular weight of 551.56 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile;dihydrochloride is sourced from PubChem (CID 68917960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).