2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide

C21H25IN2O3 — CID 135678930

IUPAC2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc(C(C)(C)C)cc2)cc(I)c1O
InChIInChI=1S/C21H25IN2O3/c1-5-27-18-11-15(10-17(22)20(18)26)13-23-24-19(25)12-14-6-8-16(9-7-14)21(2,3)4/h6-11,13,26H,5,12H2,1-4H3,(H,24,25)/b23-13+
InChIKeyVRDLFXGRIQOHNY-YDZHTSKRSA-N
MW480.35 g/mol
LogP4.39
Rot. Bonds6

About 2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide

2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide (PubChem CID 135678930) has the molecular formula C21H25IN2O3 and a molecular weight of 480.35 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
PubChem CID135678930
Molecular FormulaC21H25IN2O3
Molecular Weight480.35 g/mol
Exact Mass480.09
IUPAC Name2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc(C(C)(C)C)cc2)cc(I)c1O
InChIInChI=1S/C21H25IN2O3/c1-5-27-18-11-15(10-17(22)20(18)26)13-23-24-19(25)12-14-6-8-16(9-7-14)21(2,3)4/h6-11,13,26H,5,12H2,1-4H3,(H,24,25)/b23-13+
InChIKeyVRDLFXGRIQOHNY-YDZHTSKRSA-N
XLogP4.39
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-ethylphenyl)acetamide
CID 137180791
2-(4-tert-butylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137057622
N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 6072446
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide
CID 137068277
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 136789438
2-(4-bromophenyl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 135579428
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135644310
4-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135579323
N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide
CID 3509912
N-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-phenylacetamide
CID 2841647
N-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 1381741
2-(2-ethoxyphenoxy)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 135614416

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide (CID 135678930) is 2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide is CCOc1cc(/C=N/NC(=O)Cc2ccc(C(C)(C)C)cc2)cc(I)c1O.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide?
The InChIKey is VRDLFXGRIQOHNY-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H25IN2O3/c1-5-27-18-11-15(10-17(22)20(18)26)13-23-24-19(25)12-14-6-8-16(9-7-14)21(2,3)4/h6-11,13,26H,5,12H2,1-4H3,(H,24,25)/b23-13+.
What are the key properties of 2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide?
2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide has a molecular weight of 480.35 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135678930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).