(NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine

C13H20NO5P — CID 92525587

IUPAC(NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine
SMILESCCO[P@@](C)(=O)/C(Cc1ccc(OC)c(OC)c1)=N/O
InChIInChI=1S/C13H20NO5P/c1-5-19-20(4,16)13(14-15)9-10-6-7-11(17-2)12(8-10)18-3/h6-8,15H,5,9H2,1-4H3/b14-13+/t20-/m1/s1
InChIKeyVWNKYRQEVGMBBB-FBRRREGBSA-N
MW301.28 g/mol
LogP2.98
Rot. Bonds7

About (NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine

(NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine (PubChem CID 92525587) has the molecular formula C13H20NO5P and a molecular weight of 301.28 g/mol. Its IUPAC name is (NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine
PubChem CID92525587
Molecular FormulaC13H20NO5P
Molecular Weight301.28 g/mol
Exact Mass301.11
IUPAC Name(NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine
SMILESCCO[P@@](C)(=O)/C(Cc1ccc(OC)c(OC)c1)=N/O
InChIInChI=1S/C13H20NO5P/c1-5-19-20(4,16)13(14-15)9-10-6-7-11(17-2)12(8-10)18-3/h6-8,15H,5,9H2,1-4H3/b14-13+/t20-/m1/s1
InChIKeyVWNKYRQEVGMBBB-FBRRREGBSA-N
XLogP2.98
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-one
CID 61055069
(NZ)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethylidene]hydroxylamine
CID 134924868
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one
CID 66045753
ethyl (2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2,3-dimethylbutanoate
CID 95980819
(NE)-N-[1-[methoxy(methyl)phosphoryl]-2-phenylethylidene]hydroxylamine
CID 92531582
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
(3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate
CID 163463684
2-(3,4-dimethoxyphenyl)-N,N-bis(prop-2-enyl)acetamide
CID 720349
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine (CID 92525587) is (NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine is CCO[P@@](C)(=O)/C(Cc1ccc(OC)c(OC)c1)=N/O.
What is the InChIKey of (NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine?
The InChIKey is VWNKYRQEVGMBBB-FBRRREGBSA-N. The full InChI is InChI=1S/C13H20NO5P/c1-5-19-20(4,16)13(14-15)9-10-6-7-11(17-2)12(8-10)18-3/h6-8,15H,5,9H2,1-4H3/b14-13+/t20-/m1/s1.
What are the key properties of (NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine?
(NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine has a molecular weight of 301.28 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine is sourced from PubChem (CID 92525587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).