N-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide

C11H24BrNO7P2 — CID 14997216

IUPACN-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide
SMILESCCOP(=O)(OCC)C(NC(=O)CBr)P(=O)(OCC)OCC
InChIInChI=1S/C11H24BrNO7P2/c1-5-17-21(15,18-6-2)11(13-10(14)9-12)22(16,19-7-3)20-8-4/h11H,5-9H2,1-4H3,(H,13,14)
InChIKeyKHSOHHYHGVPRAQ-UHFFFAOYSA-N
MW424.17 g/mol
LogP3.31
Rot. Bonds12

About N-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide

N-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide (PubChem CID 14997216) has the molecular formula C11H24BrNO7P2 and a molecular weight of 424.17 g/mol. Its IUPAC name is N-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide.

Molecular Properties

Compound NameN-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide
PubChem CID14997216
Molecular FormulaC11H24BrNO7P2
Molecular Weight424.17 g/mol
Exact Mass423.02
IUPAC NameN-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide
SMILESCCOP(=O)(OCC)C(NC(=O)CBr)P(=O)(OCC)OCC
InChIInChI=1S/C11H24BrNO7P2/c1-5-17-21(15,18-6-2)11(13-10(14)9-12)22(16,19-7-3)20-8-4/h11H,5-9H2,1-4H3,(H,13,14)
InChIKeyKHSOHHYHGVPRAQ-UHFFFAOYSA-N
XLogP3.31
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.17
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[bis(diethoxyphosphoryl)methyl]propanamide
CID 58482691
N-[bis(dimethylphosphoryl)methyl]-2-bromoacetamide
CID 122631433
N-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide
CID 140939705
2-bromo-N-(diethoxyphosphorylmethyl)acetamide
CID 54463736
3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
N-(1-diethoxyphosphorylethyl)-2-methylpropanamide
CID 118391289
(2R,3S)-3-diethoxyphosphorylbutan-2-ol
CID 11031085
methyl 2-acetamido-2-diethoxyphosphorylacetate
CID 19013464
N-[(1S,2R)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]acetamide
CID 102320660
2-bromo-N-pentan-2-ylacetamide
CID 54179178
2-diethoxyphosphoryl-2-(methylcarbamoylamino)acetamide
CID 3706714
N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
CID 2305152

Frequently Asked Questions

What is the IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide?
The IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide (CID 14997216) is N-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide.
What is the SMILES notation for N-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide?
The canonical SMILES for N-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide is CCOP(=O)(OCC)C(NC(=O)CBr)P(=O)(OCC)OCC.
What is the InChIKey of N-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide?
The InChIKey is KHSOHHYHGVPRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24BrNO7P2/c1-5-17-21(15,18-6-2)11(13-10(14)9-12)22(16,19-7-3)20-8-4/h11H,5-9H2,1-4H3,(H,13,14).
What are the key properties of N-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide?
N-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide has a molecular weight of 424.17 g/mol, XLogP of 3.31, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide is sourced from PubChem (CID 14997216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).