2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide

C26H27IN2O3 — CID 126209254

IUPAC2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide
SMILESCCOc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C26H27IN2O3/c1-5-31-24-14-20(15-28-23-12-18(3)9-10-19(23)4)13-22(27)26(24)32-16-25(30)29-21-8-6-7-17(2)11-21/h6-15H,5,16H2,1-4H3,(H,29,30)/b28-15+
InChIKeyUTMMAWCWCJMQGG-RWPZCVJISA-N
MW542.42 g/mol
LogP6.38
Rot. Bonds8

About 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide

2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126209254) has the molecular formula C26H27IN2O3 and a molecular weight of 542.42 g/mol. Its IUPAC name is 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide
PubChem CID126209254
Molecular FormulaC26H27IN2O3
Molecular Weight542.42 g/mol
Exact Mass542.11
IUPAC Name2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide
SMILESCCOc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C26H27IN2O3/c1-5-31-24-14-20(15-28-23-12-18(3)9-10-19(23)4)13-22(27)26(24)32-16-25(30)29-21-8-6-7-17(2)11-21/h6-15H,5,16H2,1-4H3,(H,29,30)/b28-15+
InChIKeyUTMMAWCWCJMQGG-RWPZCVJISA-N
XLogP6.38
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.42
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-4-[(2,5-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126206153
N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126165941
2-[4-[(2,4-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide
CID 126219265
2-[2-bromo-6-ethoxy-4-(phenyliminomethyl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126220525
2-[2,6-dichloro-4-[(2-methylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126218596
2-[2-bromo-6-ethoxy-4-[(4-ethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126222442
N-(2,5-dimethylphenyl)-1-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methanimine
CID 126223793
2-[2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-iodophenoxy]-N-phenylacetamide
CID 126209667
N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126157341
2-[2-chloro-6-methoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126220627
2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126206250
2-[2-chloro-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126224022

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide (CID 126209254) is 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide is CCOc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide?
The InChIKey is UTMMAWCWCJMQGG-RWPZCVJISA-N. The full InChI is InChI=1S/C26H27IN2O3/c1-5-31-24-14-20(15-28-23-12-18(3)9-10-19(23)4)13-22(27)26(24)32-16-25(30)29-21-8-6-7-17(2)11-21/h6-15H,5,16H2,1-4H3,(H,29,30)/b28-15+.
What are the key properties of 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide?
2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 542.42 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126209254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).