2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide

C25H36N3O2+ — CID 8592298

About 2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide

2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide (PubChem CID 8592298) has the molecular formula C25H36N3O2+ and a molecular weight of 410.58 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
• PubChem CID: 8592298
• Molecular Formula: C25H36N3O2+
• Molecular Weight: 410.58 g/mol
• Exact Mass: 410.28
• IUPAC Name: 2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
• SMILES: COc1cccc(N2CC[NH+](CC(=O)N[C@H](C)c3ccc(CC(C)C)cc3)CC2)c1
• InChI: InChI=1S/C25H35N3O2/c1-19(2)16-21-8-10-22(11-9-21)20(3)26-25(29)18-27-12-14-28(15-13-27)23-6-5-7-24(17-23)30-4/h5-11,17,19-20H,12-16,18H2,1-4H3,(H,26,29)/p+1/t20-/m1/s1
• InChIKey: HYAXJPJBOUKCSX-HXUWFJFHSA-O
• XLogP: 2.48
• TPSA: 46.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.58
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?

The IUPAC name of 2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide (CID 8592298) is 2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide.

What is the SMILES notation for 2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?

The canonical SMILES for 2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide is COc1cccc(N2CC[NH+](CC(=O)N[C@H](C)c3ccc(CC(C)C)cc3)CC2)c1.

What is the InChIKey of 2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?

The InChIKey is HYAXJPJBOUKCSX-HXUWFJFHSA-O. The full InChI is InChI=1S/C25H35N3O2/c1-19(2)16-21-8-10-22(11-9-21)20(3)26-25(29)18-27-12-14-28(15-13-27)23-6-5-7-24(17-23)30-4/h5-11,17,19-20H,12-16,18H2,1-4H3,(H,26,29)/p+1/t20-/m1/s1.

What are the key properties of 2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?

2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide has a molecular weight of 410.58 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 8592298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).