N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

C23H40N4O2+2 — CID 8917691

About N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8917691) has the molecular formula C23H40N4O2+2 and a molecular weight of 404.60 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 8917691
• Molecular Formula: C23H40N4O2+2
• Molecular Weight: 404.60 g/mol
• Exact Mass: 404.31
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
• SMILES: Cc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)N[C@H](C)CCC(C)C)CC1
• InChI: InChI=1S/C23H38N4O2/c1-17(2)9-10-20(5)24-21(28)15-26-11-13-27(14-12-26)16-22(29)25-23-18(3)7-6-8-19(23)4/h6-8,17,20H,9-16H2,1-5H3,(H,24,28)(H,25,29)/p+2/t20-/m1/s1
• InChIKey: SWZRMMSEPJFXBH-HXUWFJFHSA-P
• XLogP: -0.03
• TPSA: 67.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.60
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (CID 8917691) is N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)N[C@H](C)CCC(C)C)CC1.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?

The InChIKey is SWZRMMSEPJFXBH-HXUWFJFHSA-P. The full InChI is InChI=1S/C23H38N4O2/c1-17(2)9-10-20(5)24-21(28)15-26-11-13-27(14-12-26)16-22(29)25-23-18(3)7-6-8-19(23)4/h6-8,17,20H,9-16H2,1-5H3,(H,24,28)(H,25,29)/p+2/t20-/m1/s1.

What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?

N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 404.60 g/mol, XLogP of -0.03, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8917691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).