3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide

C19H20ClN3O2 — CID 6281932

IUPAC3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1cccc(C)c1C)=N/NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H20ClN3O2/c1-12-6-4-9-17(14(12)3)21-18(24)10-13(2)22-23-19(25)15-7-5-8-16(20)11-15/h4-9,11H,10H2,1-3H3,(H,21,24)(H,23,25)/b22-13-
InChIKeyKNMFWSWJDGJDHC-XKZIYDEJSA-N
MW357.84 g/mol
LogP4.09
Rot. Bonds5

About 3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide

3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 6281932) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID6281932
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1cccc(C)c1C)=N/NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H20ClN3O2/c1-12-6-4-9-17(14(12)3)21-18(24)10-13(2)22-23-19(25)15-7-5-8-16(20)11-15/h4-9,11H,10H2,1-3H3,(H,21,24)(H,23,25)/b22-13-
InChIKeyKNMFWSWJDGJDHC-XKZIYDEJSA-N
XLogP4.09
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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CID 7224772
N-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6321959
3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
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N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide
CID 4662875
3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide
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N-butan-2-yl-3-chloro-N-[2-(2,3-dimethylanilino)-2-oxoethyl]benzamide
CID 112807272
N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide
CID 3403984
3-chloro-N-[(E)-1-(4-methylphenyl)propylideneamino]benzamide
CID 19685134
4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 43834230
3-chloro-N-[(E)-1-(3-methylphenyl)ethylideneamino]benzamide
CID 19685334
3,4-dichloro-N-[(Z)-[4-[(6-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide
CID 6303446

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide (CID 6281932) is 3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide is C/C(CC(=O)Nc1cccc(C)c1C)=N/NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is KNMFWSWJDGJDHC-XKZIYDEJSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-12-6-4-9-17(14(12)3)21-18(24)10-13(2)22-23-19(25)15-7-5-8-16(20)11-15/h4-9,11H,10H2,1-3H3,(H,21,24)(H,23,25)/b22-13-.
What are the key properties of 3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide?
3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 357.84 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 6281932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).