benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate

C20H26NO6P — CID 23420217

IUPACbenzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate
SMILESCCOP(=O)(OCC)C(NC(=O)OCc1ccccc1)c1cccc(OC)c1
InChIInChI=1S/C20H26NO6P/c1-4-26-28(23,27-5-2)19(17-12-9-13-18(14-17)24-3)21-20(22)25-15-16-10-7-6-8-11-16/h6-14,19H,4-5,15H2,1-3H3,(H,21,22)
InChIKeyNOYFIANDQODMGS-UHFFFAOYSA-N
MW407.40 g/mol
LogP4.89
Rot. Bonds10

About benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate

benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate (PubChem CID 23420217) has the molecular formula C20H26NO6P and a molecular weight of 407.40 g/mol. Its IUPAC name is benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate
PubChem CID23420217
Molecular FormulaC20H26NO6P
Molecular Weight407.40 g/mol
Exact Mass407.15
IUPAC Namebenzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate
SMILESCCOP(=O)(OCC)C(NC(=O)OCc1ccccc1)c1cccc(OC)c1
InChIInChI=1S/C20H26NO6P/c1-4-26-28(23,27-5-2)19(17-12-9-13-18(14-17)24-3)21-20(22)25-15-16-10-7-6-8-11-16/h6-14,19H,4-5,15H2,1-3H3,(H,21,22)
InChIKeyNOYFIANDQODMGS-UHFFFAOYSA-N
XLogP4.89
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]carbamate
CID 23420220
benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate
CID 172774229
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476
benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 11204493
(4-methoxyphenyl)methyl N-(1-diethoxyphosphorylethyl)carbamate
CID 131858581
benzyl N-[[methoxy(methyl)phosphoryl]-phenylmethyl]carbamate
CID 134104684
(R)-diethoxyphosphoryl-(3-methoxyphenyl)methanamine
CID 171192082
[(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid
CID 14959162
(3-methoxyphenyl)methyl N-propan-2-ylcarbamate
CID 23548690
(S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine
CID 171191904
benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate
CID 102295084

Frequently Asked Questions

What is the IUPAC name of benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate?
The IUPAC name of benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate (CID 23420217) is benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate is CCOP(=O)(OCC)C(NC(=O)OCc1ccccc1)c1cccc(OC)c1.
What is the InChIKey of benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate?
The InChIKey is NOYFIANDQODMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO6P/c1-4-26-28(23,27-5-2)19(17-12-9-13-18(14-17)24-3)21-20(22)25-15-16-10-7-6-8-11-16/h6-14,19H,4-5,15H2,1-3H3,(H,21,22).
What are the key properties of benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate?
benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate has a molecular weight of 407.40 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 23420217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).