[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium

C25H44N4O2+2 — CID 8923628

About [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium

[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium (PubChem CID 8923628) has the molecular formula C25H44N4O2+2 and a molecular weight of 432.65 g/mol. Its IUPAC name is [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium.

Molecular Properties

• Compound Name: [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
• PubChem CID: 8923628
• Molecular Formula: C25H44N4O2+2
• Molecular Weight: 432.65 g/mol
• Exact Mass: 432.35
• IUPAC Name: [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
• SMILES: CC(C)c1ccc([C@H]([NH2+]CC(=O)N2CC[NH+](CC(=O)NC(C)(C)C)CC2)C(C)C)cc1
• InChI: InChI=1S/C25H42N4O2/c1-18(2)20-8-10-21(11-9-20)24(19(3)4)26-16-23(31)29-14-12-28(13-15-29)17-22(30)27-25(5,6)7/h8-11,18-19,24,26H,12-17H2,1-7H3,(H,27,30)/p+2/t24-/m1/s1
• InChIKey: POLAATXHKPNGKS-XMMPIXPASA-P
• XLogP: 0.71
• TPSA: 70.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.65
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium?

The IUPAC name of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium (CID 8923628) is [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium.

What is the SMILES notation for [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium?

The canonical SMILES for [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium is CC(C)c1ccc([C@H]([NH2+]CC(=O)N2CC[NH+](CC(=O)NC(C)(C)C)CC2)C(C)C)cc1.

What is the InChIKey of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium?

The InChIKey is POLAATXHKPNGKS-XMMPIXPASA-P. The full InChI is InChI=1S/C25H42N4O2/c1-18(2)20-8-10-21(11-9-20)24(19(3)4)26-16-23(31)29-14-12-28(13-15-29)17-22(30)27-25(5,6)7/h8-11,18-19,24,26H,12-17H2,1-7H3,(H,27,30)/p+2/t24-/m1/s1.

What are the key properties of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium?

[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium has a molecular weight of 432.65 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium is sourced from PubChem (CID 8923628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).