4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide

C19H20IN3O3 — CID 3956236

IUPAC4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCOc1ccc(C)cc1NC(=O)CC(C)=NNC(=O)c1ccc(I)cc1
InChIInChI=1S/C19H20IN3O3/c1-12-4-9-17(26-3)16(10-12)21-18(24)11-13(2)22-23-19(25)14-5-7-15(20)8-6-14/h4-10H,11H2,1-3H3,(H,21,24)(H,23,25)
InChIKeyVMWUMJSTSMMMFG-UHFFFAOYSA-N
MW465.29 g/mol
LogP3.74
Rot. Bonds6

About 4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide

4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 3956236) has the molecular formula C19H20IN3O3 and a molecular weight of 465.29 g/mol. Its IUPAC name is 4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID3956236
Molecular FormulaC19H20IN3O3
Molecular Weight465.29 g/mol
Exact Mass465.05
IUPAC Name4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCOc1ccc(C)cc1NC(=O)CC(C)=NNC(=O)c1ccc(I)cc1
InChIInChI=1S/C19H20IN3O3/c1-12-4-9-17(26-3)16(10-12)21-18(24)11-13(2)22-23-19(25)14-5-7-15(20)8-6-14/h4-10H,11H2,1-3H3,(H,21,24)(H,23,25)
InChIKeyVMWUMJSTSMMMFG-UHFFFAOYSA-N
XLogP3.74
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 53.74
H-Bond Donors ≤ 52
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

3-[(2-methoxyacetyl)hydrazinylidene]-N-(2-methoxy-5-methylphenyl)butanamide
CID 542160
N-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
CID 17386398
2,4-dichloro-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3436532
4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 46501048
N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide
CID 4115333
N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 6051954
4-methoxy-N-(2-methoxy-5-methylphenyl)benzamide
CID 2302629
4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 7225178
N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide
CID 4600849
N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3996338
N-(2-methoxy-5-methylphenyl)-4-(propanoylamino)benzamide
CID 2985570
3,4-dimethoxy-N-[(Z)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6035808

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide (CID 3956236) is 4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide is COc1ccc(C)cc1NC(=O)CC(C)=NNC(=O)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is VMWUMJSTSMMMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN3O3/c1-12-4-9-17(26-3)16(10-12)21-18(24)11-13(2)22-23-19(25)14-5-7-15(20)8-6-14/h4-10H,11H2,1-3H3,(H,21,24)(H,23,25).
What are the key properties of 4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide?
4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 465.29 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 3956236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).