4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide

C19H18Cl2N4O3 — CID 43834230

IUPAC4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H18Cl2N4O3/c1-11(9-18(27)23-17-8-5-14(20)10-16(17)21)24-25-19(28)13-3-6-15(7-4-13)22-12(2)26/h3-8,10H,9H2,1-2H3,(H,22,26)(H,23,27)(H,25,28)/b24-11+
InChIKeyRAQJOHBUXIYCQH-BHGWPJFGSA-N
MW421.28 g/mol
LogP4.09
Rot. Bonds6

About 4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide

4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 43834230) has the molecular formula C19H18Cl2N4O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is 4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID43834230
Molecular FormulaC19H18Cl2N4O3
Molecular Weight421.28 g/mol
Exact Mass420.08
IUPAC Name4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H18Cl2N4O3/c1-11(9-18(27)23-17-8-5-14(20)10-16(17)21)24-25-19(28)13-3-6-15(7-4-13)22-12(2)26/h3-8,10H,9H2,1-2H3,(H,22,26)(H,23,27)(H,25,28)/b24-11+
InChIKeyRAQJOHBUXIYCQH-BHGWPJFGSA-N
XLogP4.09
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 16760917
N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide
CID 3481558
4-[[(3E)-3-[(4-acetamidobenzoyl)hydrazinylidene]butanoyl]amino]benzamide
CID 6186119
N-(2,4-dichlorophenyl)-3-[(2-phenylacetyl)hydrazinylidene]butanamide
CID 4306976
4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 7225178
N-(4-chlorophenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955063
N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3996338
methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956377
N-(2,4-dichlorophenyl)-3-[[2-(4-methoxyphenyl)acetyl]hydrazinylidene]butanamide
CID 3919740
N'-[1-(4-chlorophenyl)ethylideneamino]-N-(2,4-dichlorophenyl)butanediamide
CID 4659589
5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
CID 3634372

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide (CID 43834230) is 4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide is CC(=O)Nc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is RAQJOHBUXIYCQH-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3/c1-11(9-18(27)23-17-8-5-14(20)10-16(17)21)24-25-19(28)13-3-6-15(7-4-13)22-12(2)26/h3-8,10H,9H2,1-2H3,(H,22,26)(H,23,27)(H,25,28)/b24-11+.
What are the key properties of 4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 421.28 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 43834230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).