(2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide

C18H19N3O6 — CID 136766871

IUPAC(2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])ccc1O
InChIInChI=1S/C18H19N3O6/c1-3-26-17-10-13(8-9-15(17)22)11-19-20-18(23)12(2)27-16-7-5-4-6-14(16)21(24)25/h4-12,22H,3H2,1-2H3,(H,20,23)/b19-11-/t12-/m1/s1
InChIKeyBTHLZLKPHJLGSE-ZDFPAGSVSA-N
MW373.37 g/mol
LogP2.62
Rot. Bonds8

About (2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide

(2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide (PubChem CID 136766871) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is (2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
PubChem CID136766871
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name(2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])ccc1O
InChIInChI=1S/C18H19N3O6/c1-3-26-17-10-13(8-9-15(17)22)11-19-20-18(23)12(2)27-16-7-5-4-6-14(16)21(24)25/h4-12,22H,3H2,1-2H3,(H,20,23)/b19-11-/t12-/m1/s1
InChIKeyBTHLZLKPHJLGSE-ZDFPAGSVSA-N
XLogP2.62
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

[2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4547099
[2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3446662
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5061893
(2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
CID 136869276
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 3446462
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 41270230
(2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839017
(2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 137059469
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 135537540
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-propan-2-ylphenoxy)acetamide
CID 135603999
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551020
3,4-diethoxy-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137068274

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
The IUPAC name of (2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide (CID 136766871) is (2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide.
What is the SMILES notation for (2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
The canonical SMILES for (2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide is CCOc1cc(/C=N\NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])ccc1O.
What is the InChIKey of (2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
The InChIKey is BTHLZLKPHJLGSE-ZDFPAGSVSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-3-26-17-10-13(8-9-15(17)22)11-19-20-18(23)12(2)27-16-7-5-4-6-14(16)21(24)25/h4-12,22H,3H2,1-2H3,(H,20,23)/b19-11-/t12-/m1/s1.
What are the key properties of (2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
(2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide has a molecular weight of 373.37 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide is sourced from PubChem (CID 136766871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).