2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide

C25H25IN2O3 — CID 126003723

IUPAC2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCCc1cc(C)cc(OCC(=O)N/N=C/c2ccc(OCc3ccc(I)cc3)cc2)c1
InChIInChI=1S/C25H25IN2O3/c1-3-19-12-18(2)13-24(14-19)31-17-25(29)28-27-15-20-6-10-23(11-7-20)30-16-21-4-8-22(26)9-5-21/h4-15H,3,16-17H2,1-2H3,(H,28,29)/b27-15+
InChIKeyRDOBZLVCRXSUBV-JFLMPSFJSA-N
MW528.39 g/mol
LogP5.27
Rot. Bonds9

About 2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126003723) has the molecular formula C25H25IN2O3 and a molecular weight of 528.39 g/mol. Its IUPAC name is 2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID126003723
Molecular FormulaC25H25IN2O3
Molecular Weight528.39 g/mol
Exact Mass528.09
IUPAC Name2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCCc1cc(C)cc(OCC(=O)N/N=C/c2ccc(OCc3ccc(I)cc3)cc2)c1
InChIInChI=1S/C25H25IN2O3/c1-3-19-12-18(2)13-24(14-19)31-17-25(29)28-27-15-20-6-10-23(11-7-20)30-16-21-4-8-22(26)9-5-21/h4-15H,3,16-17H2,1-2H3,(H,28,29)/b27-15+
InChIKeyRDOBZLVCRXSUBV-JFLMPSFJSA-N
XLogP5.27
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.39
LogP ≤ 55.27
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 19183113
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenoxy)acetamide
CID 6149713
methyl 4-[[[2-(4-iodophenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 1381755
2-(4-phenylmethoxyphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4259945
2-(2-ethylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19183108
2-(4-bromo-3-methylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19190500
2-(4-methylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 968437
N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide
CID 9217503
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 5410676
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 5410677
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-ethylphenoxy)acetamide
CID 5416713
2-(4-methoxyphenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6386524

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126003723) is 2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide is CCc1cc(C)cc(OCC(=O)N/N=C/c2ccc(OCc3ccc(I)cc3)cc2)c1.
What is the InChIKey of 2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is RDOBZLVCRXSUBV-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H25IN2O3/c1-3-19-12-18(2)13-24(14-19)31-17-25(29)28-27-15-20-6-10-23(11-7-20)30-16-21-4-8-22(26)9-5-21/h4-15H,3,16-17H2,1-2H3,(H,28,29)/b27-15+.
What are the key properties of 2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 528.39 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126003723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).