N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide

C20H23N3O6 — CID 4552059

IUPACN-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide
SMILESCOc1ccc(CCCC(=O)NN=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C20H23N3O6/c1-13-9-14(7-8-17(13)28-2)5-4-6-19(24)22-21-12-15-10-16(23(26)27)20(25)18(11-15)29-3/h7-12,25H,4-6H2,1-3H3,(H,22,24)
InChIKeyOREZBMYAGWLZEB-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.10
Rot. Bonds9

About N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide

N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide (PubChem CID 4552059) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide
PubChem CID4552059
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC NameN-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide
SMILESCOc1ccc(CCCC(=O)NN=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C20H23N3O6/c1-13-9-14(7-8-17(13)28-2)5-4-6-19(24)22-21-12-15-10-16(23(26)27)20(25)18(11-15)29-3/h7-12,25H,4-6H2,1-3H3,(H,22,24)
InChIKeyOREZBMYAGWLZEB-UHFFFAOYSA-N
XLogP3.10
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.10
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

N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide
CID 135764227
4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide
CID 6072098
2-(4-tert-butylphenyl)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 137079031
4-(4-hydroxy-3-methylphenyl)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide
CID 39358783
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135830626
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide
CID 135420204
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide
CID 135804987
[4-[[4-(4-methoxy-3-methylphenyl)butanoylhydrazinylidene]methyl]phenyl] acetate
CID 987935
N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 135813872
2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 3899289
N-(3,4-dimethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813828
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pentanamide
CID 136712228

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide?
The IUPAC name of N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide (CID 4552059) is N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide.
What is the SMILES notation for N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide?
The canonical SMILES for N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide is COc1ccc(CCCC(=O)NN=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide?
The InChIKey is OREZBMYAGWLZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-13-9-14(7-8-17(13)28-2)5-4-6-19(24)22-21-12-15-10-16(23(26)27)20(25)18(11-15)29-3/h7-12,25H,4-6H2,1-3H3,(H,22,24).
What are the key properties of N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide?
N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide has a molecular weight of 401.42 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide is sourced from PubChem (CID 4552059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).