N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

C23H38N4O2+2 — CID 8694504

About N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8694504) has the molecular formula C23H38N4O2+2 and a molecular weight of 402.58 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 8694504
• Molecular Formula: C23H38N4O2+2
• Molecular Weight: 402.58 g/mol
• Exact Mass: 402.30
• IUPAC Name: N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
• SMILES: Cc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)N3[C@H](C)CCC[C@@H]3C)CC2)c1C
• InChI: InChI=1S/C23H36N4O2/c1-17-7-5-10-21(20(17)4)24-22(28)15-25-11-13-26(14-12-25)16-23(29)27-18(2)8-6-9-19(27)3/h5,7,10,18-19H,6,8-9,11-16H2,1-4H3,(H,24,28)/p+2/t18-,19+
• InChIKey: VWHWDIRSARCQEH-KDURUIRLSA-P
• XLogP: -0.19
• TPSA: 58.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.58
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?

The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (CID 8694504) is N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?

The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)N3[C@H](C)CCC[C@@H]3C)CC2)c1C.

What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?

The InChIKey is VWHWDIRSARCQEH-KDURUIRLSA-P. The full InChI is InChI=1S/C23H36N4O2/c1-17-7-5-10-21(20(17)4)24-22(28)15-25-11-13-26(14-12-25)16-23(29)27-18(2)8-6-9-19(27)3/h5,7,10,18-19H,6,8-9,11-16H2,1-4H3,(H,24,28)/p+2/t18-,19+.

What are the key properties of N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?

N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 402.58 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8694504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).