4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide

C19H20ClN3O4 — CID 7225178

IUPAC4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCOc1ccc(NC(=O)C/C(C)=N/NC(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C19H20ClN3O4/c1-12(22-23-19(25)13-4-6-14(20)7-5-13)10-18(24)21-16-9-8-15(26-2)11-17(16)27-3/h4-9,11H,10H2,1-3H3,(H,21,24)(H,23,25)/b22-12+
InChIKeyNRHMBBMCJZHDRW-WSDLNYQXSA-N
MW389.84 g/mol
LogP3.49
Rot. Bonds7

About 4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide

4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 7225178) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID7225178
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCOc1ccc(NC(=O)C/C(C)=N/NC(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C19H20ClN3O4/c1-12(22-23-19(25)13-4-6-14(20)7-5-13)10-18(24)21-16-9-8-15(26-2)11-17(16)27-3/h4-9,11H,10H2,1-3H3,(H,21,24)(H,23,25)/b22-12+
InChIKeyNRHMBBMCJZHDRW-WSDLNYQXSA-N
XLogP3.49
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.49
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

4-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]benzamide
CID 27253344
N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3996338
N-(2,4-dimethoxyphenyl)-3-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 3105692
N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide
CID 4115333
4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 43834230
N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide
CID 585009
3,4-dimethoxy-N-[(Z)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6035808
4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3956236
N-[[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3407014
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide
CID 5153354
2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 56760922

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide (CID 7225178) is 4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide is COc1ccc(NC(=O)C/C(C)=N/NC(=O)c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is NRHMBBMCJZHDRW-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-12(22-23-19(25)13-4-6-14(20)7-5-13)10-18(24)21-16-9-8-15(26-2)11-17(16)27-3/h4-9,11H,10H2,1-3H3,(H,21,24)(H,23,25)/b22-12+.
What are the key properties of 4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide?
4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 389.84 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 7225178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).