bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

C79H111Cl2N9O6 — CID 161190265

About bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (PubChem CID 161190265) has the molecular formula C79H111Cl2N9O6 and a molecular weight of 1353.72 g/mol. Its IUPAC name is bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.

Molecular Properties

• Compound Name: bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
• PubChem CID: 161190265
• Molecular Formula: C79H111Cl2N9O6
• Molecular Weight: 1353.72 g/mol
• Exact Mass: 1351.80
• IUPAC Name: bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
• SMILES: CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CCc4ccccc4)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CCc4ccccc4)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCNCC3)noc12.Cl.Cl
• InChI: InChI=1S/2C29H39N3O2.C21H31N3O2.2ClH/c2*1-31(2)20-26-28(33-21-24-8-9-24)13-11-25-27(30-34-29(25)26)12-10-23-15-18-32(19-16-23)17-14-22-6-4-3-5-7-22;1-24(2)13-18-20(25-14-16-3-4-16)8-6-17-19(23-26-21(17)18)7-5-15-9-11-22-12-10-15;;/h2*3-7,11,13,23-24H,8-10,12,14-21H2,1-2H3;6,8,15-16,22H,3-5,7,9-14H2,1-2H3;2*1H
• InChIKey: HDCUKBCSDFZDRS-UHFFFAOYSA-N
• XLogP: 15.59
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.72
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?

The IUPAC name of bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (CID 161190265) is bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.

What is the SMILES notation for bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?

The canonical SMILES for bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CCc4ccccc4)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CCc4ccccc4)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCNCC3)noc12.Cl.Cl.

What is the InChIKey of bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?

The InChIKey is HDCUKBCSDFZDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H39N3O2.C21H31N3O2.2ClH/c2*1-31(2)20-26-28(33-21-24-8-9-24)13-11-25-27(30-34-29(25)26)12-10-23-15-18-32(19-16-23)17-14-22-6-4-3-5-7-22;1-24(2)13-18-20(25-14-16-3-4-16)8-6-17-19(23-26-21(17)18)7-5-15-9-11-22-12-10-15;;/h2*3-7,11,13,23-24H,8-10,12,14-21H2,1-2H3;6,8,15-16,22H,3-5,7,9-14H2,1-2H3;2*1H.

What are the key properties of bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?

bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride has a molecular weight of 1353.72 g/mol, XLogP of 15.59, 30 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is sourced from PubChem (CID 161190265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).