N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

C22H35N5O3+2 — CID 9245067

About N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9245067) has the molecular formula C22H35N5O3+2 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 9245067
• Molecular Formula: C22H35N5O3+2
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.27
• IUPAC Name: N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
• SMILES: Cc1ccc(N2C(=O)N(C[NH+]3CC[NH+](CC(=O)NC(C)(C)C)CC3)C(=O)[C@@H]2C)cc1
• InChI: InChI=1S/C22H33N5O3/c1-16-6-8-18(9-7-16)27-17(2)20(29)26(21(27)30)15-25-12-10-24(11-13-25)14-19(28)23-22(3,4)5/h6-9,17H,10-15H2,1-5H3,(H,23,28)/p+2/t17-/m0/s1
• InChIKey: CMNLKUTXAPYEOU-KRWDZBQOSA-P
• XLogP: -1.19
• TPSA: 78.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?

The IUPAC name of N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9245067) is N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.

What is the SMILES notation for N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?

The canonical SMILES for N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1ccc(N2C(=O)N(C[NH+]3CC[NH+](CC(=O)NC(C)(C)C)CC3)C(=O)[C@@H]2C)cc1.

What is the InChIKey of N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?

The InChIKey is CMNLKUTXAPYEOU-KRWDZBQOSA-P. The full InChI is InChI=1S/C22H33N5O3/c1-16-6-8-18(9-7-16)27-17(2)20(29)26(21(27)30)15-25-12-10-24(11-13-25)14-19(28)23-22(3,4)5/h6-9,17H,10-15H2,1-5H3,(H,23,28)/p+2/t17-/m0/s1.

What are the key properties of N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?

N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 417.55 g/mol, XLogP of -1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[4-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9245067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).