benzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate

C22H23N2O5P — CID 172972897

IUPACbenzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate
SMILESNc1ccc(OP(=O)(CNCC(=O)OCc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C22H23N2O5P/c23-19-11-13-21(14-12-19)29-30(26,28-20-9-5-2-6-10-20)17-24-15-22(25)27-16-18-7-3-1-4-8-18/h1-14,24H,15-17,23H2
InChIKeyIPFJRLFIQIQVLT-UHFFFAOYSA-N
MW426.41 g/mol
LogP4.21
Rot. Bonds10

About benzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate

benzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate (PubChem CID 172972897) has the molecular formula C22H23N2O5P and a molecular weight of 426.41 g/mol. Its IUPAC name is benzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate
PubChem CID172972897
Molecular FormulaC22H23N2O5P
Molecular Weight426.41 g/mol
Exact Mass426.13
IUPAC Namebenzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate
SMILESNc1ccc(OP(=O)(CNCC(=O)OCc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C22H23N2O5P/c23-19-11-13-21(14-12-19)29-30(26,28-20-9-5-2-6-10-20)17-24-15-22(25)27-16-18-7-3-1-4-8-18/h1-14,24H,15-17,23H2
InChIKeyIPFJRLFIQIQVLT-UHFFFAOYSA-N
XLogP4.21
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl diphenoxyphosphorylmethyl carbonate
CID 162418615
benzyl N-(2-diphenoxyphosphorylethyl)carbamate
CID 59131482
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]acetate
CID 118525620
benzyl 2-[[4-(difluoromethoxy)benzoyl]amino]acetate
CID 30581064
benzyl 2-bis(phenylmethoxy)phosphorylacetate
CID 87986424
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
benzyl 2-benzamidoacetate;ethane
CID 142836612
benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 143327358
benzyl 2-[[4-(trifluoromethoxy)benzoyl]amino]acetate
CID 27898594
benzyl 2-[(3-phenoxybenzoyl)amino]acetate
CID 7980431
benzyl 2-[[2-(phenoxymethyl)benzoyl]amino]acetate
CID 32982202

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate?
The IUPAC name of benzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate (CID 172972897) is benzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate.
What is the SMILES notation for benzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate?
The canonical SMILES for benzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate is Nc1ccc(OP(=O)(CNCC(=O)OCc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate?
The InChIKey is IPFJRLFIQIQVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O5P/c23-19-11-13-21(14-12-19)29-30(26,28-20-9-5-2-6-10-20)17-24-15-22(25)27-16-18-7-3-1-4-8-18/h1-14,24H,15-17,23H2.
What are the key properties of benzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate?
benzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate has a molecular weight of 426.41 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate is sourced from PubChem (CID 172972897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).