2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

C18H19N3O6 — CID 135879015

IUPAC2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)COc2cc(C)cc(C)c2)c1O
InChIInChI=1S/C18H19N3O6/c1-11-4-12(2)6-15(5-11)27-10-17(22)20-19-9-13-7-14(21(24)25)8-16(26-3)18(13)23/h4-9,23H,10H2,1-3H3,(H,20,22)/b19-9-
InChIKeyCPZGCJAOFHGYEL-OCKHKDLRSA-N
MW373.37 g/mol
LogP2.45
Rot. Bonds7

About 2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135879015) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135879015
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)COc2cc(C)cc(C)c2)c1O
InChIInChI=1S/C18H19N3O6/c1-11-4-12(2)6-15(5-11)27-10-17(22)20-19-9-13-7-14(21(24)25)8-16(26-3)18(13)23/h4-9,23H,10H2,1-3H3,(H,20,22)/b19-9-
InChIKeyCPZGCJAOFHGYEL-OCKHKDLRSA-N
XLogP2.45
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
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)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 135504212
2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 3899289
2-(2-chlorophenoxy)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 4006296
2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3854518
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590230
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
CID 136720690
2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966519
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136919391
2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135796296
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(3,5-dimethylphenoxy)acetamide
CID 135643663
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135644095

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 135879015) is 2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc([N+](=O)[O-])cc(/C=N\NC(=O)COc2cc(C)cc(C)c2)c1O.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is CPZGCJAOFHGYEL-OCKHKDLRSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-11-4-12(2)6-15(5-11)27-10-17(22)20-19-9-13-7-14(21(24)25)8-16(26-3)18(13)23/h4-9,23H,10H2,1-3H3,(H,20,22)/b19-9-.
What are the key properties of 2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 373.37 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135879015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).