6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride

C35H47Cl2N3O2 — CID 67912564

About 6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride

6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride (PubChem CID 67912564) has the molecular formula C35H47Cl2N3O2 and a molecular weight of 612.69 g/mol. Its IUPAC name is 6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride
• PubChem CID: 67912564
• Molecular Formula: C35H47Cl2N3O2
• Molecular Weight: 612.69 g/mol
• Exact Mass: 611.30
• IUPAC Name: 6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride
• SMILES: CCc1ccc(OC)c(CNC2C3CCN(CC3C(=O)N(CC)CC)C2C(c2ccccc2)c2ccccc2)c1.Cl.Cl
• InChI: InChI=1S/C35H45N3O2.2ClH/c1-5-25-18-19-31(40-4)28(22-25)23-36-33-29-20-21-38(24-30(29)35(39)37(6-2)7-3)34(33)32(26-14-10-8-11-15-26)27-16-12-9-13-17-27;;/h8-19,22,29-30,32-34,36H,5-7,20-21,23-24H2,1-4H3;2*1H
• InChIKey: BJWIWIIRELMRMR-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride?

The IUPAC name of 6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride (CID 67912564) is 6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride.

What is the SMILES notation for 6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride?

The canonical SMILES for 6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride is CCc1ccc(OC)c(CNC2C3CCN(CC3C(=O)N(CC)CC)C2C(c2ccccc2)c2ccccc2)c1.Cl.Cl.

What is the InChIKey of 6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride?

The InChIKey is BJWIWIIRELMRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O2.2ClH/c1-5-25-18-19-31(40-4)28(22-25)23-36-33-29-20-21-38(24-30(29)35(39)37(6-2)7-3)34(33)32(26-14-10-8-11-15-26)27-16-12-9-13-17-27;;/h8-19,22,29-30,32-34,36H,5-7,20-21,23-24H2,1-4H3;2*1H.

What are the key properties of 6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride?

6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride has a molecular weight of 612.69 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride is sourced from PubChem (CID 67912564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).