2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide

C20H23N3O5 — CID 56760922

IUPAC2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCOc1cccc(NC(=O)C/C(C)=N/NC(=O)c2ccc(OC)cc2OC)c1
InChIInChI=1S/C20H23N3O5/c1-13(10-19(24)21-14-6-5-7-15(11-14)26-2)22-23-20(25)17-9-8-16(27-3)12-18(17)28-4/h5-9,11-12H,10H2,1-4H3,(H,21,24)(H,23,25)/b22-13+
InChIKeyDKRJMLAYFYQIDG-LPYMAVHISA-N
MW385.42 g/mol
LogP2.85
Rot. Bonds8

About 2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide

2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 56760922) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID56760922
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCOc1cccc(NC(=O)C/C(C)=N/NC(=O)c2ccc(OC)cc2OC)c1
InChIInChI=1S/C20H23N3O5/c1-13(10-19(24)21-14-6-5-7-15(11-14)26-2)22-23-20(25)17-9-8-16(27-3)12-18(17)28-4/h5-9,11-12H,10H2,1-4H3,(H,21,24)(H,23,25)/b22-13+
InChIKeyDKRJMLAYFYQIDG-LPYMAVHISA-N
XLogP2.85
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxy-N-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]benzamide
CID 4292221
N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 6040738
N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 3399495
2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
CID 6109714
N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
CID 3129922
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
CID 3129914
N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 171979000
3,4-dimethoxy-N-[(Z)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6035808
2,4-dimethoxy-N-[(Z)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide
CID 26871625
2,4-dimethoxy-N-(3-propoxyphenyl)benzamide
CID 34372962
4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 7225178

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide (CID 56760922) is 2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide is COc1cccc(NC(=O)C/C(C)=N/NC(=O)c2ccc(OC)cc2OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is DKRJMLAYFYQIDG-LPYMAVHISA-N. The full InChI is InChI=1S/C20H23N3O5/c1-13(10-19(24)21-14-6-5-7-15(11-14)26-2)22-23-20(25)17-9-8-16(27-3)12-18(17)28-4/h5-9,11-12H,10H2,1-4H3,(H,21,24)(H,23,25)/b22-13+.
What are the key properties of 2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide?
2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 385.42 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 56760922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).