2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide

C21H25IN2O3 — CID 133144025

IUPAC2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccc(C)cc2C)cc(I)c1OC(C)C
InChIInChI=1S/C21H25IN2O3/c1-13(2)27-21-18(22)9-16(10-19(21)26-5)12-23-24-20(25)11-17-7-6-14(3)8-15(17)4/h6-10,12-13H,11H2,1-5H3,(H,24,25)/b23-12+
InChIKeyWBXRVFZOJJBBPN-FSJBWODESA-N
MW480.35 g/mol
LogP4.40
Rot. Bonds7

About 2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide

2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide (PubChem CID 133144025) has the molecular formula C21H25IN2O3 and a molecular weight of 480.35 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide
PubChem CID133144025
Molecular FormulaC21H25IN2O3
Molecular Weight480.35 g/mol
Exact Mass480.09
IUPAC Name2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccc(C)cc2C)cc(I)c1OC(C)C
InChIInChI=1S/C21H25IN2O3/c1-13(2)27-21-18(22)9-16(10-19(21)26-5)12-23-24-20(25)11-17-7-6-14(3)8-15(17)4/h6-10,12-13H,11H2,1-5H3,(H,24,25)/b23-12+
InChIKeyWBXRVFZOJJBBPN-FSJBWODESA-N
XLogP4.40
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 54.40
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)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133144006
2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 133145358
methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 92657956
2-(2,4-dimethylphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 92657846
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3934588
2-(2,4-dimethylphenoxy)-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 17018818
2-(2,4-dimethylphenyl)-N-[(Z)-(3-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 92657857
N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 4019616
N-[(E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133144017
N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 5253284
N-(3,4-dichlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 4560640
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 99944614

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide (CID 133144025) is 2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)Cc2ccc(C)cc2C)cc(I)c1OC(C)C.
What is the InChIKey of 2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide?
The InChIKey is WBXRVFZOJJBBPN-FSJBWODESA-N. The full InChI is InChI=1S/C21H25IN2O3/c1-13(2)27-21-18(22)9-16(10-19(21)26-5)12-23-24-20(25)11-17-7-6-14(3)8-15(17)4/h6-10,12-13H,11H2,1-5H3,(H,24,25)/b23-12+.
What are the key properties of 2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide?
2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide has a molecular weight of 480.35 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 133144025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).