N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide

C23H28N4O4 — CID 25280060

About N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide

N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide (PubChem CID 25280060) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide
• PubChem CID: 25280060
• Molecular Formula: C23H28N4O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.21
• IUPAC Name: N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide
• SMILES: COc1ccccc1CCN1CCC[C@@H](CN(C)C(=O)c2ccc3c(c2)no[n+]3[O-])C1
• InChI: InChI=1S/C23H28N4O4/c1-25(23(28)19-9-10-21-20(14-19)24-31-27(21)29)15-17-6-5-12-26(16-17)13-11-18-7-3-4-8-22(18)30-2/h3-4,7-10,14,17H,5-6,11-13,15-16H2,1-2H3/t17-/m0/s1
• InChIKey: NKHIOLJBGQWNFV-KRWDZBQOSA-N
• XLogP: 2.50
• TPSA: 85.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide?

The IUPAC name of N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide (CID 25280060) is N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide.

What is the SMILES notation for N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide?

The canonical SMILES for N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide is COc1ccccc1CCN1CCC[C@@H](CN(C)C(=O)c2ccc3c(c2)no[n+]3[O-])C1.

What is the InChIKey of N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide?

The InChIKey is NKHIOLJBGQWNFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-25(23(28)19-9-10-21-20(14-19)24-31-27(21)29)15-17-6-5-12-26(16-17)13-11-18-7-3-4-8-22(18)30-2/h3-4,7-10,14,17H,5-6,11-13,15-16H2,1-2H3/t17-/m0/s1.

What are the key properties of N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide?

N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide is sourced from PubChem (CID 25280060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).