N-[bromo-[[bromo-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]-ethoxyphosphoryl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide

C14H27Br2N2O6P — CID 56989822

About N-[bromo-[[bromo-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]-ethoxyphosphoryl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide

N-[bromo-[[bromo-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]-ethoxyphosphoryl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide (PubChem CID 56989822) has the molecular formula C14H27Br2N2O6P and a molecular weight of 510.16 g/mol. Its IUPAC name is N-[bromo-[[bromo-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]-ethoxyphosphoryl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide.

Molecular Properties

• Compound Name: N-[bromo-[[bromo-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]-ethoxyphosphoryl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide
• PubChem CID: 56989822
• Molecular Formula: C14H27Br2N2O6P
• Molecular Weight: 510.16 g/mol
• Exact Mass: 508.00
• IUPAC Name: N-[bromo-[[bromo-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]-ethoxyphosphoryl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide
• SMILES: CCOP(=O)(C(Br)N(C=O)OC(C)(C)C)C(Br)N(C=O)OC(C)(C)C
• InChI: InChI=1S/C14H27Br2N2O6P/c1-8-22-25(21,11(15)17(9-19)23-13(2,3)4)12(16)18(10-20)24-14(5,6)7/h9-12H,8H2,1-7H3
• InChIKey: JNTRNWQXCDUFPM-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.16
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[bromo-[[bromo-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]-ethoxyphosphoryl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?

The IUPAC name of N-[bromo-[[bromo-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]-ethoxyphosphoryl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide (CID 56989822) is N-[bromo-[[bromo-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]-ethoxyphosphoryl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide.

What is the SMILES notation for N-[bromo-[[bromo-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]-ethoxyphosphoryl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?

The canonical SMILES for N-[bromo-[[bromo-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]-ethoxyphosphoryl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide is CCOP(=O)(C(Br)N(C=O)OC(C)(C)C)C(Br)N(C=O)OC(C)(C)C.

What is the InChIKey of N-[bromo-[[bromo-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]-ethoxyphosphoryl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?

The InChIKey is JNTRNWQXCDUFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27Br2N2O6P/c1-8-22-25(21,11(15)17(9-19)23-13(2,3)4)12(16)18(10-20)24-14(5,6)7/h9-12H,8H2,1-7H3.

What are the key properties of N-[bromo-[[bromo-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]-ethoxyphosphoryl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?

N-[bromo-[[bromo-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]-ethoxyphosphoryl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide has a molecular weight of 510.16 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[bromo-[[bromo-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]-ethoxyphosphoryl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide is sourced from PubChem (CID 56989822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).