1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[[1-(3-methoxyprop-1-ynyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

C32H43Cl2N3O3 — CID 68917973

About 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[[1-(3-methoxyprop-1-ynyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[[1-(3-methoxyprop-1-ynyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (PubChem CID 68917973) has the molecular formula C32H43Cl2N3O3 and a molecular weight of 588.62 g/mol. Its IUPAC name is 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[[1-(3-methoxyprop-1-ynyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.

Molecular Properties

• Compound Name: 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[[1-(3-methoxyprop-1-ynyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
• PubChem CID: 68917973
• Molecular Formula: C32H43Cl2N3O3
• Molecular Weight: 588.62 g/mol
• Exact Mass: 587.27
• IUPAC Name: 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[[1-(3-methoxyprop-1-ynyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
• SMILES: COCC#CC1(COc2ccc3c(CCC4CCN(Cc5ccccc5)CC4)noc3c2CN(C)C)CC1.Cl.Cl
• InChI: InChI=1S/C32H41N3O3.2ClH/c1-34(2)23-28-30(37-24-32(17-18-32)16-7-21-36-3)13-11-27-29(33-38-31(27)28)12-10-25-14-19-35(20-15-25)22-26-8-5-4-6-9-26;;/h4-6,8-9,11,13,25H,10,12,14-15,17-24H2,1-3H3;2*1H
• InChIKey: XFTFYVZCDPVPNS-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 50.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[[1-(3-methoxyprop-1-ynyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (CID 68917973) is 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[[1-(3-methoxyprop-1-ynyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.

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

The canonical SMILES for 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[[1-(3-methoxyprop-1-ynyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is COCC#CC1(COc2ccc3c(CCC4CCN(Cc5ccccc5)CC4)noc3c2CN(C)C)CC1.Cl.Cl.

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

The InChIKey is XFTFYVZCDPVPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O3.2ClH/c1-34(2)23-28-30(37-24-32(17-18-32)16-7-21-36-3)13-11-27-29(33-38-31(27)28)12-10-25-14-19-35(20-15-25)22-26-8-5-4-6-9-26;;/h4-6,8-9,11,13,25H,10,12,14-15,17-24H2,1-3H3;2*1H.

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

1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[[1-(3-methoxyprop-1-ynyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride has a molecular weight of 588.62 g/mol, XLogP of 6.39, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[[1-(3-methoxyprop-1-ynyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is sourced from PubChem (CID 68917973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).