N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide

C20H27N3O9 — CID 163173150

About N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide

N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide (PubChem CID 163173150) has the molecular formula C20H27N3O9 and a molecular weight of 453.45 g/mol. Its IUPAC name is N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide.

Molecular Properties

• Compound Name: N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide
• PubChem CID: 163173150
• Molecular Formula: C20H27N3O9
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.17
• IUPAC Name: N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide
• SMILES: CC1(C)OC2OC(C(=O)NCC(=O)Nc3ccc([NH+]([O-])O)cc3)C3OC(C)(C)OC3C2O1
• InChI: InChI=1S/C20H27N3O9/c1-19(2)29-13-14(30-19)16-18(32-20(3,4)31-16)28-15(13)17(25)21-9-12(24)22-10-5-7-11(8-6-10)23(26)27/h5-8,13-16,18,23,26H,9H2,1-4H3,(H,21,25)(H,22,24)
• InChIKey: WEZCBECUDPKRHH-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 152.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide?

The IUPAC name of N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide (CID 163173150) is N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide.

What is the SMILES notation for N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide?

The canonical SMILES for N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide is CC1(C)OC2OC(C(=O)NCC(=O)Nc3ccc([NH+]([O-])O)cc3)C3OC(C)(C)OC3C2O1.

What is the InChIKey of N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide?

The InChIKey is WEZCBECUDPKRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O9/c1-19(2)29-13-14(30-19)16-18(32-20(3,4)31-16)28-15(13)17(25)21-9-12(24)22-10-5-7-11(8-6-10)23(26)27/h5-8,13-16,18,23,26H,9H2,1-4H3,(H,21,25)(H,22,24).

What are the key properties of N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide?

N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide has a molecular weight of 453.45 g/mol, XLogP of -0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide is sourced from PubChem (CID 163173150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).