2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide

C25H26N4O3 — CID 135590284

IUPAC2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide
SMILESCc1ccc(/N=N/c2ccc(O)c(/C=N/NC(=O)COc3cccc(C)c3C)c2)cc1C
InChIInChI=1S/C25H26N4O3/c1-16-8-9-21(12-18(16)3)27-28-22-10-11-23(30)20(13-22)14-26-29-25(31)15-32-24-7-5-6-17(2)19(24)4/h5-14,30H,15H2,1-4H3,(H,29,31)/b26-14+,28-27+
InChIKeyKDGGNPQBBRIULR-CULPDNDYSA-N
MW430.51 g/mol
LogP5.57
Rot. Bonds7

About 2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide

2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide (PubChem CID 135590284) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide
PubChem CID135590284
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide
SMILESCc1ccc(/N=N/c2ccc(O)c(/C=N/NC(=O)COc3cccc(C)c3C)c2)cc1C
InChIInChI=1S/C25H26N4O3/c1-16-8-9-21(12-18(16)3)27-28-22-10-11-23(30)20(13-22)14-26-29-25(31)15-32-24-7-5-6-17(2)19(24)4/h5-14,30H,15H2,1-4H3,(H,29,31)/b26-14+,28-27+
InChIKeyKDGGNPQBBRIULR-CULPDNDYSA-N
XLogP5.57
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
CID 135590282
N-[(Z)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135884097
2-(3,4-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide
CID 135590115
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
CID 135884295
2-(2,3-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]acetamide
CID 135590182
2-(2,4-dimethylphenoxy)-N-[(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide
CID 2833137
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
CID 5426190
2-(2,3-dimethylphenoxy)-N-[(Z)-(4-hydroxy-3-iodophenyl)methylideneamino]acetamide
CID 135643998
N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 136863946
N-[(2-hydroxy-5-iodophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 1237454
2-(2,3-dimethylphenoxy)-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 5426214
2-[2-[[[2-(2,3-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1104419

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide (CID 135590284) is 2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide is Cc1ccc(/N=N/c2ccc(O)c(/C=N/NC(=O)COc3cccc(C)c3C)c2)cc1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide?
The InChIKey is KDGGNPQBBRIULR-CULPDNDYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16-8-9-21(12-18(16)3)27-28-22-10-11-23(30)20(13-22)14-26-29-25(31)15-32-24-7-5-6-17(2)19(24)4/h5-14,30H,15H2,1-4H3,(H,29,31)/b26-14+,28-27+.
What are the key properties of 2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide?
2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide has a molecular weight of 430.51 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 135590284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).