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

C23H38N4O2+2 — CID 8694491

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

N-(2,3-dimethylphenyl)-2-[4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8694491) 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-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-2-[4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 8694491
• Molecular Formula: C23H38N4O2+2
• Molecular Weight: 402.58 g/mol
• Exact Mass: 402.30
• IUPAC Name: N-(2,3-dimethylphenyl)-2-[4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
• SMILES: CC[C@H]1CCCCN1C(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(C)c2C)CC1
• InChI: InChI=1S/C23H36N4O2/c1-4-20-9-5-6-11-27(20)23(29)17-26-14-12-25(13-15-26)16-22(28)24-21-10-7-8-18(2)19(21)3/h7-8,10,20H,4-6,9,11-17H2,1-3H3,(H,24,28)/p+2/t20-/m0/s1
• InChIKey: GIPHUAAQXFXLFD-FQEVSTJZSA-P
• XLogP: -0.18
• TPSA: 58.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.58
LogP ≤ 5	-0.18
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-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?

The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (CID 8694491) is N-(2,3-dimethylphenyl)-2-[4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

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

The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is CC[C@H]1CCCCN1C(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(C)c2C)CC1.

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

The InChIKey is GIPHUAAQXFXLFD-FQEVSTJZSA-P. The full InChI is InChI=1S/C23H36N4O2/c1-4-20-9-5-6-11-27(20)23(29)17-26-14-12-25(13-15-26)16-22(28)24-21-10-7-8-18(2)19(21)3/h7-8,10,20H,4-6,9,11-17H2,1-3H3,(H,24,28)/p+2/t20-/m0/s1.

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

N-(2,3-dimethylphenyl)-2-[4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 402.58 g/mol, XLogP of -0.18, 6 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-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8694491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).