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

C73H101Cl2N11O6 — CID 161196444

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

1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;bis(1-[6-(cyclopropylmethoxy)-3-[2-(1-pyridin-3-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);dihydrochloride (PubChem CID 161196444) has the molecular formula C73H101Cl2N11O6 and a molecular weight of 1299.59 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;bis(1-[6-(cyclopropylmethoxy)-3-[2-(1-pyridin-3-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);dihydrochloride.

Molecular Properties

• Compound Name: 1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;bis(1-[6-(cyclopropylmethoxy)-3-[2-(1-pyridin-3-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);dihydrochloride
• PubChem CID: 161196444
• Molecular Formula: C73H101Cl2N11O6
• Molecular Weight: 1299.59 g/mol
• Exact Mass: 1297.73
• IUPAC Name: 1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;bis(1-[6-(cyclopropylmethoxy)-3-[2-(1-pyridin-3-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);dihydrochloride
• SMILES: CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(c4cccnc4)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(c4cccnc4)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCNCC3)noc12.Cl.Cl
• InChI: InChI=1S/2C26H34N4O2.C21H31N3O2.2ClH/c2*1-29(2)17-23-25(31-18-20-5-6-20)10-8-22-24(28-32-26(22)23)9-7-19-11-14-30(15-12-19)21-4-3-13-27-16-21;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*3-4,8,10,13,16,19-20H,5-7,9,11-12,14-15,17-18H2,1-2H3;6,8,15-16,22H,3-5,7,9-14H2,1-2H3;2*1H
• InChIKey: APAQRMWBZPQLAA-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 159.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.59
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;bis(1-[6-(cyclopropylmethoxy)-3-[2-(1-pyridin-3-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);dihydrochloride (CID 161196444) is 1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;bis(1-[6-(cyclopropylmethoxy)-3-[2-(1-pyridin-3-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);dihydrochloride.

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

The canonical SMILES for 1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;bis(1-[6-(cyclopropylmethoxy)-3-[2-(1-pyridin-3-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);dihydrochloride is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(c4cccnc4)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(c4cccnc4)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCNCC3)noc12.Cl.Cl.

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

The InChIKey is APAQRMWBZPQLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H34N4O2.C21H31N3O2.2ClH/c2*1-29(2)17-23-25(31-18-20-5-6-20)10-8-22-24(28-32-26(22)23)9-7-19-11-14-30(15-12-19)21-4-3-13-27-16-21;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*3-4,8,10,13,16,19-20H,5-7,9,11-12,14-15,17-18H2,1-2H3;6,8,15-16,22H,3-5,7,9-14H2,1-2H3;2*1H.

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

1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;bis(1-[6-(cyclopropylmethoxy)-3-[2-(1-pyridin-3-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);dihydrochloride has a molecular weight of 1299.59 g/mol, XLogP of 14.30, 26 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;bis(1-[6-(cyclopropylmethoxy)-3-[2-(1-pyridin-3-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);dihydrochloride is sourced from PubChem (CID 161196444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).