N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide

C26H20N4O4 — CID 6228552

IUPACN-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2=N/C(=C(/C#N)C(=O)Nc3ccccc3)c3ccccc32)cc1OC
InChIInChI=1S/C26H20N4O4/c1-33-21-13-12-16(14-22(21)34-2)25(31)30-24-19-11-7-6-10-18(19)23(29-24)20(15-27)26(32)28-17-8-4-3-5-9-17/h3-14H,1-2H3,(H,28,32)(H,29,30,31)/b23-20-
InChIKeyNQWOSGJDZUCUQC-ATJXCDBQSA-N
MW452.47 g/mol
LogP3.77
Rot. Bonds5

About N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide

N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide (PubChem CID 6228552) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide
PubChem CID6228552
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC NameN-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2=N/C(=C(/C#N)C(=O)Nc3ccccc3)c3ccccc32)cc1OC
InChIInChI=1S/C26H20N4O4/c1-33-21-13-12-16(14-22(21)34-2)25(31)30-24-19-11-7-6-10-18(19)23(29-24)20(15-27)26(32)28-17-8-4-3-5-9-17/h3-14H,1-2H3,(H,28,32)(H,29,30,31)/b23-20-
InChIKeyNQWOSGJDZUCUQC-ATJXCDBQSA-N
XLogP3.77
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide
CID 4911483
N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide
CID 4911956
N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6227688
N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
CID 4908068
2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide
CID 57236985
3-cyano-4-methoxy-N-phenylbenzamide
CID 18626252
3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4904412
4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4975720
4-methoxy-3-phenoxy-N-phenylbenzamide
CID 18626251
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 2039173
N'-(3,4-dimethoxyphenyl)-N-phenyloxamide
CID 44999686

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide (CID 6228552) is N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC2=N/C(=C(/C#N)C(=O)Nc3ccccc3)c3ccccc32)cc1OC.
What is the InChIKey of N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide?
The InChIKey is NQWOSGJDZUCUQC-ATJXCDBQSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-33-21-13-12-16(14-22(21)34-2)25(31)30-24-19-11-7-6-10-18(19)23(29-24)20(15-27)26(32)28-17-8-4-3-5-9-17/h3-14H,1-2H3,(H,28,32)(H,29,30,31)/b23-20-.
What are the key properties of N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide?
N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide has a molecular weight of 452.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 6228552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).