(4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride

C22H25Cl2N2O5P — CID 88802616

IUPAC(4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\CNCP(=O)(Oc1ccccc1)Oc1ccccc1)Oc1ccc(OC)cc1
InChIInChI=1S/C22H23N2O5P.2ClH/c1-26-18-12-14-19(15-13-18)27-22(23)16-24-17-30(25,28-20-8-4-2-5-9-20)29-21-10-6-3-7-11-21;;/h2-15,23-24H,16-17H2,1H3;2*1H/b23-22+;;
InChIKeyOVUFCBKFWNPRDE-VPMNAVQSSA-N
MW499.33 g/mol
LogP5.79
Rot. Bonds10

About (4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride

(4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride (PubChem CID 88802616) has the molecular formula C22H25Cl2N2O5P and a molecular weight of 499.33 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride
PubChem CID88802616
Molecular FormulaC22H25Cl2N2O5P
Molecular Weight499.33 g/mol
Exact Mass498.09
IUPAC Name(4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\CNCP(=O)(Oc1ccccc1)Oc1ccccc1)Oc1ccc(OC)cc1
InChIInChI=1S/C22H23N2O5P.2ClH/c1-26-18-12-14-19(15-13-18)27-22(23)16-24-17-30(25,28-20-8-4-2-5-9-20)29-21-10-6-3-7-11-21;;/h2-15,23-24H,16-17H2,1H3;2*1H/b23-22+;;
InChIKeyOVUFCBKFWNPRDE-VPMNAVQSSA-N
XLogP5.79
TPSA89.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.33
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[(4-aminophenoxy)-phenoxyphosphoryl]methylamino]acetate
CID 172972897
anisole;hydrochloride
CID 158800007
1-[benzyl(ethoxy)phosphoryl]oxy-4-methoxybenzene
CID 137470189
(4-methoxyphenyl) 2-benzamidoacetate
CID 23275662
[2-diphenoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 14550387
anisole;guanidine
CID 172735542
[methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate
CID 87979302
[hydroxy-(4-methoxyphenoxy)phosphoryl]formic acid
CID 512082
[2-dimethoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 132915786
ethyl carbonochloridate;3-imino-3-phenoxypropanoic acid
CID 158923379
(4-methoxyphenyl)-phenylmethanimine
CID 10856767
methyl 2-(7-methoxynaphthalen-1-yl)ethanimidate
CID 115506313

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride?
The IUPAC name of (4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride (CID 88802616) is (4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride.
What is the SMILES notation for (4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride?
The canonical SMILES for (4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride is Cl.Cl.[H]/N=C(\CNCP(=O)(Oc1ccccc1)Oc1ccccc1)Oc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride?
The InChIKey is OVUFCBKFWNPRDE-VPMNAVQSSA-N. The full InChI is InChI=1S/C22H23N2O5P.2ClH/c1-26-18-12-14-19(15-13-18)27-22(23)16-24-17-30(25,28-20-8-4-2-5-9-20)29-21-10-6-3-7-11-21;;/h2-15,23-24H,16-17H2,1H3;2*1H/b23-22+;;.
What are the key properties of (4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride?
(4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride has a molecular weight of 499.33 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride is sourced from PubChem (CID 88802616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).