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

C19H19Cl2N3O4 — CID 3407014

IUPACN-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NN=C(C)CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1OC
InChIInChI=1S/C19H19Cl2N3O4/c1-11(6-18(25)22-15-9-13(20)8-14(21)10-15)23-24-19(26)12-4-5-16(27-2)17(7-12)28-3/h4-5,7-10H,6H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyOBYGUSJQIKEHCG-UHFFFAOYSA-N
MW424.28 g/mol
LogP4.15
Rot. Bonds7

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

N-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide (PubChem CID 3407014) has the molecular formula C19H19Cl2N3O4 and a molecular weight of 424.28 g/mol. Its IUPAC name is N-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
PubChem CID3407014
Molecular FormulaC19H19Cl2N3O4
Molecular Weight424.28 g/mol
Exact Mass423.08
IUPAC NameN-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NN=C(C)CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1OC
InChIInChI=1S/C19H19Cl2N3O4/c1-11(6-18(25)22-15-9-13(20)8-14(21)10-15)23-24-19(26)12-4-5-16(27-2)17(7-12)28-3/h4-5,7-10H,6H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyOBYGUSJQIKEHCG-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'}

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Related Compounds

N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3996338
3,4-dimethoxy-N-[(Z)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6035808
3,4-dimethoxy-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101285
3,4-dimethoxy-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 6311607
N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
CID 3129922
N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3130009
3,4-dimethoxy-N-(5-methylhexan-2-ylideneamino)benzamide
CID 5146609
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 1191663
4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 7225178
3,4-dimethoxy-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 9232703
N-(3,5-dichlorophenyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 3482890
N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-3,4-dimethoxybenzamide
CID 55353185

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide (CID 3407014) is N-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NN=C(C)CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1OC.
What is the InChIKey of N-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide?
The InChIKey is OBYGUSJQIKEHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4/c1-11(6-18(25)22-15-9-13(20)8-14(21)10-15)23-24-19(26)12-4-5-16(27-2)17(7-12)28-3/h4-5,7-10H,6H2,1-3H3,(H,22,25)(H,24,26).
What are the key properties of N-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide?
N-[[4-(3,5-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-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3407014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).