benzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate

C24H26NO5P — CID 564039

IUPACbenzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H26NO5P/c1-19(2)23(25-24(26)28-18-20-12-6-3-7-13-20)31(27,29-21-14-8-4-9-15-21)30-22-16-10-5-11-17-22/h3-17,19,23H,18H2,1-2H3,(H,25,26)
InChIKeyIBIWSUMXYFEOAT-UHFFFAOYSA-N
MW439.45 g/mol
LogP6.25
Rot. Bonds9

About benzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate

benzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate (PubChem CID 564039) has the molecular formula C24H26NO5P and a molecular weight of 439.45 g/mol. Its IUPAC name is benzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate
PubChem CID564039
Molecular FormulaC24H26NO5P
Molecular Weight439.45 g/mol
Exact Mass439.15
IUPAC Namebenzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H26NO5P/c1-19(2)23(25-24(26)28-18-20-12-6-3-7-13-20)31(27,29-21-14-8-4-9-15-21)30-22-16-10-5-11-17-22/h3-17,19,23H,18H2,1-2H3,(H,25,26)
InChIKeyIBIWSUMXYFEOAT-UHFFFAOYSA-N
XLogP6.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.45
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate?
The IUPAC name of benzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate (CID 564039) is benzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate.
What is the SMILES notation for benzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate?
The canonical SMILES for benzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate is CC(C)C(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of benzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate?
The InChIKey is IBIWSUMXYFEOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26NO5P/c1-19(2)23(25-24(26)28-18-20-12-6-3-7-13-20)31(27,29-21-14-8-4-9-15-21)30-22-16-10-5-11-17-22/h3-17,19,23H,18H2,1-2H3,(H,25,26).
What are the key properties of benzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate?
benzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate has a molecular weight of 439.45 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate is sourced from PubChem (CID 564039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).