1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide

C26H34N3O2+ — CID 9134661

About 1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide

1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide (PubChem CID 9134661) has the molecular formula C26H34N3O2+ and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide
• PubChem CID: 9134661
• Molecular Formula: C26H34N3O2+
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.26
• IUPAC Name: 1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide
• SMILES: C[C@@H](NC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C26H33N3O2/c1-19(22-12-11-20-7-5-6-8-23(20)17-22)27-25(30)18-29-15-13-21(14-16-29)26(31)28-24-9-3-2-4-10-24/h2-4,9-12,17,19,21H,5-8,13-16,18H2,1H3,(H,27,30)(H,28,31)/p+1/t19-/m1/s1
• InChIKey: SQDPMFQPZYNIJR-LJQANCHMSA-O
• XLogP: 2.68
• TPSA: 62.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide?

The IUPAC name of 1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide (CID 9134661) is 1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide.

What is the SMILES notation for 1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide?

The canonical SMILES for 1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide is C[C@@H](NC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)c1ccc2c(c1)CCCC2.

What is the InChIKey of 1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide?

The InChIKey is SQDPMFQPZYNIJR-LJQANCHMSA-O. The full InChI is InChI=1S/C26H33N3O2/c1-19(22-12-11-20-7-5-6-8-23(20)17-22)27-25(30)18-29-15-13-21(14-16-29)26(31)28-24-9-3-2-4-10-24/h2-4,9-12,17,19,21H,5-8,13-16,18H2,1H3,(H,27,30)(H,28,31)/p+1/t19-/m1/s1.

What are the key properties of 1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide?

1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9134661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).