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

C22H36N4O2+2 — CID 8694513

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

N-(2,3-dimethylphenyl)-2-[4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8694513) has the molecular formula C22H36N4O2+2 and a molecular weight of 388.56 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-2-[4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 8694513
• Molecular Formula: C22H36N4O2+2
• Molecular Weight: 388.56 g/mol
• Exact Mass: 388.28
• IUPAC Name: N-(2,3-dimethylphenyl)-2-[4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
• SMILES: Cc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)N3CCC[C@H](C)C3)CC2)c1C
• InChI: InChI=1S/C22H34N4O2/c1-17-6-5-9-26(14-17)22(28)16-25-12-10-24(11-13-25)15-21(27)23-20-8-4-7-18(2)19(20)3/h4,7-8,17H,5-6,9-16H2,1-3H3,(H,23,27)/p+2/t17-/m0/s1
• InChIKey: JRBVNHZQYXWHEC-KRWDZBQOSA-P
• XLogP: -0.72
• TPSA: 58.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.56
LogP ≤ 5	-0.72
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-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?

The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (CID 8694513) is N-(2,3-dimethylphenyl)-2-[4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

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

The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)N3CCC[C@H](C)C3)CC2)c1C.

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

The InChIKey is JRBVNHZQYXWHEC-KRWDZBQOSA-P. The full InChI is InChI=1S/C22H34N4O2/c1-17-6-5-9-26(14-17)22(28)16-25-12-10-24(11-13-25)15-21(27)23-20-8-4-7-18(2)19(20)3/h4,7-8,17H,5-6,9-16H2,1-3H3,(H,23,27)/p+2/t17-/m0/s1.

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

N-(2,3-dimethylphenyl)-2-[4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 388.56 g/mol, XLogP of -0.72, 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-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8694513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).