2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium

C25H35N2O3+ — CID 8681951

About 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium

2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium (PubChem CID 8681951) has the molecular formula C25H35N2O3+ and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium
• PubChem CID: 8681951
• Molecular Formula: C25H35N2O3+
• Molecular Weight: 411.57 g/mol
• Exact Mass: 411.26
• IUPAC Name: 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium
• SMILES: COc1ccc(CC[NH+](C)CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1OC
• InChI: InChI=1S/C25H34N2O3/c1-18(21-11-10-20-7-5-6-8-22(20)16-21)26-25(28)17-27(2)14-13-19-9-12-23(29-3)24(15-19)30-4/h9-12,15-16,18H,5-8,13-14,17H2,1-4H3,(H,26,28)/p+1/t18-/m0/s1
• InChIKey: BZIQOPJLDVEEQY-SFHVURJKSA-O
• XLogP: 2.52
• TPSA: 52.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.57
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium?

The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium (CID 8681951) is 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium is COc1ccc(CC[NH+](C)CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium?

The InChIKey is BZIQOPJLDVEEQY-SFHVURJKSA-O. The full InChI is InChI=1S/C25H34N2O3/c1-18(21-11-10-20-7-5-6-8-22(20)16-21)26-25(28)17-27(2)14-13-19-9-12-23(29-3)24(15-19)30-4/h9-12,15-16,18H,5-8,13-14,17H2,1-4H3,(H,26,28)/p+1/t18-/m0/s1.

What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium?

2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium has a molecular weight of 411.57 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium is sourced from PubChem (CID 8681951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).