benzyl N-(2-diphenoxyphosphorylethyl)carbamate

C22H22NO5P — CID 59131482

IUPACbenzyl N-(2-diphenoxyphosphorylethyl)carbamate
SMILESO=C(NCCP(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H22NO5P/c24-22(26-18-19-10-4-1-5-11-19)23-16-17-29(25,27-20-12-6-2-7-13-20)28-21-14-8-3-9-15-21/h1-15H,16-18H2,(H,23,24)
InChIKeyHHYAIXMVQMTGCC-UHFFFAOYSA-N
MW411.39 g/mol
LogP5.26
Rot. Bonds9

About benzyl N-(2-diphenoxyphosphorylethyl)carbamate

benzyl N-(2-diphenoxyphosphorylethyl)carbamate (PubChem CID 59131482) has the molecular formula C22H22NO5P and a molecular weight of 411.39 g/mol. Its IUPAC name is benzyl N-(2-diphenoxyphosphorylethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-diphenoxyphosphorylethyl)carbamate
PubChem CID59131482
Molecular FormulaC22H22NO5P
Molecular Weight411.39 g/mol
Exact Mass411.12
IUPAC Namebenzyl N-(2-diphenoxyphosphorylethyl)carbamate
SMILESO=C(NCCP(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H22NO5P/c24-22(26-18-19-10-4-1-5-11-19)23-16-17-29(25,27-20-12-6-2-7-13-20)28-21-14-8-3-9-15-21/h1-15H,16-18H2,(H,23,24)
InChIKeyHHYAIXMVQMTGCC-UHFFFAOYSA-N
XLogP5.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 11659997
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
benzyl diphenoxyphosphorylmethyl carbonate
CID 162418615
ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate
CID 71121798
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate
CID 59367017
phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate
CID 151380826
ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-diphenoxyphosphorylethyl)carbamate?
The IUPAC name of benzyl N-(2-diphenoxyphosphorylethyl)carbamate (CID 59131482) is benzyl N-(2-diphenoxyphosphorylethyl)carbamate.
What is the SMILES notation for benzyl N-(2-diphenoxyphosphorylethyl)carbamate?
The canonical SMILES for benzyl N-(2-diphenoxyphosphorylethyl)carbamate is O=C(NCCP(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-diphenoxyphosphorylethyl)carbamate?
The InChIKey is HHYAIXMVQMTGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO5P/c24-22(26-18-19-10-4-1-5-11-19)23-16-17-29(25,27-20-12-6-2-7-13-20)28-21-14-8-3-9-15-21/h1-15H,16-18H2,(H,23,24).
What are the key properties of benzyl N-(2-diphenoxyphosphorylethyl)carbamate?
benzyl N-(2-diphenoxyphosphorylethyl)carbamate has a molecular weight of 411.39 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-diphenoxyphosphorylethyl)carbamate is sourced from PubChem (CID 59131482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).