N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide

C22H25N5O6 — CID 6064629

IUPACN'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)N/N=C(/C)CC(=O)Nc2ccccc2NC(C)=O)c1
InChIInChI=1S/C22H25N5O6/c1-13(11-20(29)24-17-8-6-5-7-16(17)23-14(2)28)26-27-22(31)21(30)25-18-12-15(32-3)9-10-19(18)33-4/h5-10,12H,11H2,1-4H3,(H,23,28)(H,24,29)(H,25,30)(H,27,31)/b26-13-
InChIKeyQIZJFGPAADIRQU-ZMFRSBBQSA-N
MW455.47 g/mol
LogP2.12
Rot. Bonds8

About N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide

N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide (PubChem CID 6064629) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide
PubChem CID6064629
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC NameN'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)N/N=C(/C)CC(=O)Nc2ccccc2NC(C)=O)c1
InChIInChI=1S/C22H25N5O6/c1-13(11-20(29)24-17-8-6-5-7-16(17)23-14(2)28)26-27-22(31)21(30)25-18-12-15(32-3)9-10-19(18)33-4/h5-10,12H,11H2,1-4H3,(H,23,28)(H,24,29)(H,25,30)(H,27,31)/b26-13-
InChIKeyQIZJFGPAADIRQU-ZMFRSBBQSA-N
XLogP2.12
TPSA147.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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CID 3302269
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N-(2-methoxyphenyl)-N'-[(E)-[4-oxo-4-(2-propan-2-ylanilino)butan-2-ylidene]amino]oxamide
CID 17385859
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-phenyloxamide
CID 6259574
N-(2,5-dimethoxyphenyl)-N'-[(E)-1-naphthalen-1-ylethylideneamino]oxamide
CID 19661204
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N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide
CID 4600849
N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
CID 20846970
N-(2-methoxy-5-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
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N'-[1-(4-bromophenyl)ethylideneamino]-N-(2,5-dimethoxyphenyl)oxamide
CID 5048777
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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide (CID 6064629) is N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide is COc1ccc(OC)c(NC(=O)C(=O)N/N=C(/C)CC(=O)Nc2ccccc2NC(C)=O)c1.
What is the InChIKey of N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide?
The InChIKey is QIZJFGPAADIRQU-ZMFRSBBQSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-13(11-20(29)24-17-8-6-5-7-16(17)23-14(2)28)26-27-22(31)21(30)25-18-12-15(32-3)9-10-19(18)33-4/h5-10,12H,11H2,1-4H3,(H,23,28)(H,24,29)(H,25,30)(H,27,31)/b26-13-.
What are the key properties of N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide?
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide has a molecular weight of 455.47 g/mol, XLogP of 2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide is sourced from PubChem (CID 6064629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).