N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide

C19H19Cl2N3O4 — CID 3996338

IUPACN-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NN=C(C)CC(=O)Nc2cc(Cl)ccc2Cl)cc1OC
InChIInChI=1S/C19H19Cl2N3O4/c1-11(8-18(25)22-15-10-13(20)5-6-14(15)21)23-24-19(26)12-4-7-16(27-2)17(9-12)28-3/h4-7,9-10H,8H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyVRHPHCNKZARFKF-UHFFFAOYSA-N
MW424.28 g/mol
LogP4.15
Rot. Bonds7

About N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide

N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide (PubChem CID 3996338) has the molecular formula C19H19Cl2N3O4 and a molecular weight of 424.28 g/mol. Its IUPAC name is N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
PubChem CID3996338
Molecular FormulaC19H19Cl2N3O4
Molecular Weight424.28 g/mol
Exact Mass423.08
IUPAC NameN-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NN=C(C)CC(=O)Nc2cc(Cl)ccc2Cl)cc1OC
InChIInChI=1S/C19H19Cl2N3O4/c1-11(8-18(25)22-15-10-13(20)5-6-14(15)21)23-24-19(26)12-4-7-16(27-2)17(9-12)28-3/h4-7,9-10H,8H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyVRHPHCNKZARFKF-UHFFFAOYSA-N
XLogP4.15
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-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-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3407014
N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-3,4-dimethoxybenzamide
CID 55353185
3,4-dimethoxy-N-[(Z)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6035808
4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 7225178
N-(2,5-dichlorophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 4097302
5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
CID 3634372
(3E)-N-(5-chloro-2-methoxyphenyl)-3-[(2-methoxyacetyl)hydrazinylidene]butanamide
CID 17384502
(3Z)-N-(2,5-dichlorophenyl)-3-[[2-(4-methoxyphenyl)acetyl]hydrazinylidene]butanamide
CID 6016537
3,4-dimethoxy-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101285
2,4-dichloro-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3436532
N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide
CID 3302269
4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 43834230

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide (CID 3996338) is N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NN=C(C)CC(=O)Nc2cc(Cl)ccc2Cl)cc1OC.
What is the InChIKey of N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide?
The InChIKey is VRHPHCNKZARFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4/c1-11(8-18(25)22-15-10-13(20)5-6-14(15)21)23-24-19(26)12-4-7-16(27-2)17(9-12)28-3/h4-7,9-10H,8H2,1-3H3,(H,22,25)(H,24,26).
What are the key properties of N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide?
N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide has a molecular weight of 424.28 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3996338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).