N'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide

C21H24N4O4 — CID 78464347

IUPACN'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide
SMILESCOc1ccccc1CNC(=O)CC(C)=NNC(=O)C(=O)Nc1ccccc1C
InChIInChI=1S/C21H24N4O4/c1-14-8-4-6-10-17(14)23-20(27)21(28)25-24-15(2)12-19(26)22-13-16-9-5-7-11-18(16)29-3/h4-11H,12-13H2,1-3H3,(H,22,26)(H,23,27)(H,25,28)
InChIKeyDBRVUOLGBJSSSB-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.14
Rot. Bonds7

About N'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide

N'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide (PubChem CID 78464347) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide
PubChem CID78464347
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide
SMILESCOc1ccccc1CNC(=O)CC(C)=NNC(=O)C(=O)Nc1ccccc1C
InChIInChI=1S/C21H24N4O4/c1-14-8-4-6-10-17(14)23-20(27)21(28)25-24-15(2)12-19(26)22-13-16-9-5-7-11-18(16)29-3/h4-11H,12-13H2,1-3H3,(H,22,26)(H,23,27)(H,25,28)
InChIKeyDBRVUOLGBJSSSB-UHFFFAOYSA-N
XLogP2.14
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide
CID 7241523
N-[(2-methoxyphenyl)methyl]-3-[[2-(4-phenylphenyl)acetyl]hydrazinylidene]butanamide
CID 4207585
N'-(2-methoxyphenyl)-N-[(2-methylphenyl)methyl]oxamide
CID 2223435
3-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]-N-(2-methylphenyl)butanamide
CID 2876719
N-(2-methoxyphenyl)-N'-[(E)-[4-oxo-4-(2-propan-2-ylanilino)butan-2-ylidene]amino]oxamide
CID 17385859
N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide
CID 3302269
N'-(4-bromo-2-methylphenyl)-N-[(2-methoxyphenyl)methyl]propanediamide
CID 108946965
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide
CID 6064629
N-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide
CID 3105655
3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide
CID 4206125
N'-(2-fluorophenyl)-N-[(2-methoxyphenyl)methyl]propanediamide
CID 108946915
2-[(2-methoxyphenyl)methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 108996645

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide?
The IUPAC name of N'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide (CID 78464347) is N'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide.
What is the SMILES notation for N'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide?
The canonical SMILES for N'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide is COc1ccccc1CNC(=O)CC(C)=NNC(=O)C(=O)Nc1ccccc1C.
What is the InChIKey of N'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide?
The InChIKey is DBRVUOLGBJSSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-14-8-4-6-10-17(14)23-20(27)21(28)25-24-15(2)12-19(26)22-13-16-9-5-7-11-18(16)29-3/h4-11H,12-13H2,1-3H3,(H,22,26)(H,23,27)(H,25,28).
What are the key properties of N'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide?
N'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide has a molecular weight of 396.45 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide is sourced from PubChem (CID 78464347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).