(2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide

C17H17N3O6 — CID 135562392

IUPAC(2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
SMILESCCOc1cc([N+](=O)[O-])cc(C=NNC(=O)[C@@H](O)c2ccccc2)c1O
InChIInChI=1S/C17H17N3O6/c1-2-26-14-9-13(20(24)25)8-12(15(14)21)10-18-19-17(23)16(22)11-6-4-3-5-7-11/h3-10,16,21-22H,2H2,1H3,(H,19,23)/t16-/m0/s1
InChIKeyARMVKERMKLQSGJ-INIZCTEOSA-N
MW359.34 g/mol
LogP1.88
Rot. Bonds7

About (2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide

(2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide (PubChem CID 135562392) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is (2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
PubChem CID135562392
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name(2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
SMILESCCOc1cc([N+](=O)[O-])cc(C=NNC(=O)[C@@H](O)c2ccccc2)c1O
InChIInChI=1S/C17H17N3O6/c1-2-26-14-9-13(20(24)25)8-12(15(14)21)10-18-19-17(23)16(22)11-6-4-3-5-7-11/h3-10,16,21-22H,2H2,1H3,(H,19,23)/t16-/m0/s1
InChIKeyARMVKERMKLQSGJ-INIZCTEOSA-N
XLogP1.88
TPSA134.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 135643368
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 135578890
(2R)-N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 136816629
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590230
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135478376
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 135643043
(2R)-N-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126272234
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137138898
2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3854518
(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 137138694
(3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135714299
(2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 137206870

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide?
The IUPAC name of (2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide (CID 135562392) is (2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for (2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide is CCOc1cc([N+](=O)[O-])cc(C=NNC(=O)[C@@H](O)c2ccccc2)c1O.
What is the InChIKey of (2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide?
The InChIKey is ARMVKERMKLQSGJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-2-26-14-9-13(20(24)25)8-12(15(14)21)10-18-19-17(23)16(22)11-6-4-3-5-7-11/h3-10,16,21-22H,2H2,1H3,(H,19,23)/t16-/m0/s1.
What are the key properties of (2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide?
(2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide has a molecular weight of 359.34 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 135562392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).