6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-2-carboxamide

C34H43N3O3 — CID 142632743

About 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-2-carboxamide

6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-2-carboxamide (PubChem CID 142632743) has the molecular formula C34H43N3O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

• Compound Name: 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-2-carboxamide
• PubChem CID: 142632743
• Molecular Formula: C34H43N3O3
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.33
• IUPAC Name: 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-2-carboxamide
• SMILES: CCN(CC)C(=O)C1CC2CCN1C(C(c1ccccc1)c1ccccc1)C2NCc1cc(OC)ccc1OC
• InChI: InChI=1S/C34H43N3O3/c1-5-36(6-2)34(38)29-22-26-19-20-37(29)33(31(24-13-9-7-10-14-24)25-15-11-8-12-16-25)32(26)35-23-27-21-28(39-3)17-18-30(27)40-4/h7-18,21,26,29,31-33,35H,5-6,19-20,22-23H2,1-4H3
• InChIKey: LMPBOZUKITWYGZ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-2-carboxamide (CID 142632743) is 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-2-carboxamide.

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

The canonical SMILES for 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-2-carboxamide is CCN(CC)C(=O)C1CC2CCN1C(C(c1ccccc1)c1ccccc1)C2NCc1cc(OC)ccc1OC.

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

The InChIKey is LMPBOZUKITWYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O3/c1-5-36(6-2)34(38)29-22-26-19-20-37(29)33(31(24-13-9-7-10-14-24)25-15-11-8-12-16-25)32(26)35-23-27-21-28(39-3)17-18-30(27)40-4/h7-18,21,26,29,31-33,35H,5-6,19-20,22-23H2,1-4H3.

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

6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 541.74 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 142632743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).