N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide

C21H23ClN4O3 — CID 171979042

IUPACN-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
SMILESCCc1ccccc1NC(=O)C/C(C)=N/NC(=O)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C21H23ClN4O3/c1-4-15-7-5-6-8-18(15)24-19(27)11-14(3)25-26-21(29)20(28)23-16-10-9-13(2)17(22)12-16/h5-10,12H,4,11H2,1-3H3,(H,23,28)(H,24,27)(H,26,29)/b25-14+
InChIKeyGRVQZHGEIQXXDN-AFUMVMLFSA-N
MW414.89 g/mol
LogP3.67
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide

N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide (PubChem CID 171979042) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
PubChem CID171979042
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC NameN-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
SMILESCCc1ccccc1NC(=O)C/C(C)=N/NC(=O)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C21H23ClN4O3/c1-4-15-7-5-6-8-18(15)24-19(27)11-14(3)25-26-21(29)20(28)23-16-10-9-13(2)17(22)12-16/h5-10,12H,4,11H2,1-3H3,(H,23,28)(H,24,27)(H,26,29)/b25-14+
InChIKeyGRVQZHGEIQXXDN-AFUMVMLFSA-N
XLogP3.67
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 98155811
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 126458051
N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
CID 129441113
N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
CID 6020360
(3Z)-3-(acetylhydrazinylidene)-N-(2-ethylphenyl)butanamide
CID 5371000
(3E)-N-(3-chloro-4-methylphenyl)-3-[[2-(4-phenylphenyl)acetyl]hydrazinylidene]butanamide
CID 171978918
N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 51064207
(3Z)-N-(3-chloro-4-methylphenyl)-3-(3-phenylpropanoylhydrazinylidene)butanamide
CID 6041509
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-phenyloxamide
CID 6259574
N-(3-chloro-4-methylphenyl)-N'-(2-chlorophenyl)propanediamide
CID 108954873
N-(2-ethylphenyl)-3-[(2-methoxyacetyl)hydrazinylidene]butanamide
CID 542528
N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 19659544

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide (CID 171979042) is N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide is CCc1ccccc1NC(=O)C/C(C)=N/NC(=O)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide?
The InChIKey is GRVQZHGEIQXXDN-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-4-15-7-5-6-8-18(15)24-19(27)11-14(3)25-26-21(29)20(28)23-16-10-9-13(2)17(22)12-16/h5-10,12H,4,11H2,1-3H3,(H,23,28)(H,24,27)(H,26,29)/b25-14+.
What are the key properties of N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide?
N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide has a molecular weight of 414.89 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide is sourced from PubChem (CID 171979042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).