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

C19H19Cl2N3O4 — CID 6040738

IUPACN-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C(/C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C19H19Cl2N3O4/c1-11(8-18(25)22-12-4-7-15(20)16(21)9-12)23-24-19(26)14-6-5-13(27-2)10-17(14)28-3/h4-7,9-10H,8H2,1-3H3,(H,22,25)(H,24,26)/b23-11-
InChIKeyGRJOWFNXAVVQKJ-KSEXSDGBSA-N
MW424.28 g/mol
LogP4.15
Rot. Bonds7

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

N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide (PubChem CID 6040738) has the molecular formula C19H19Cl2N3O4 and a molecular weight of 424.28 g/mol. Its IUPAC name is N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
PubChem CID6040738
Molecular FormulaC19H19Cl2N3O4
Molecular Weight424.28 g/mol
Exact Mass423.08
IUPAC NameN-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C(/C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C19H19Cl2N3O4/c1-11(8-18(25)22-12-4-7-15(20)16(21)9-12)23-24-19(26)14-6-5-13(27-2)10-17(14)28-3/h4-7,9-10H,8H2,1-3H3,(H,22,25)(H,24,26)/b23-11-
InChIKeyGRJOWFNXAVVQKJ-KSEXSDGBSA-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'}

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Related Compounds

2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 56760922
2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
CID 6109714
N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 3399495
2,4-dimethoxy-N-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]benzamide
CID 4292221
N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide
CID 546204
N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
CID 3129922
N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide
CID 5153354
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
4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 7225178
2-chloro-5-[(2,4-dimethoxybenzoyl)amino]benzamide
CID 46570655
N-(3-chloro-4-fluorophenyl)-2,4-dimethoxybenzamide
CID 4674672

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide?
The IUPAC name of N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide (CID 6040738) is N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide is COc1ccc(C(=O)N/N=C(/C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1.
What is the InChIKey of N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide?
The InChIKey is GRJOWFNXAVVQKJ-KSEXSDGBSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4/c1-11(8-18(25)22-12-4-7-15(20)16(21)9-12)23-24-19(26)14-6-5-13(27-2)10-17(14)28-3/h4-7,9-10H,8H2,1-3H3,(H,22,25)(H,24,26)/b23-11-.
What are the key properties of N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide?
N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-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-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide is sourced from PubChem (CID 6040738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).