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

C21H23ClN4O3 — CID 126458051

IUPACN-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
SMILESCCc1ccccc1NC(=O)C/C(C)=N\NC(=O)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C21H23ClN4O3/c1-4-15-8-5-6-10-18(15)23-19(27)12-13(2)25-26-21(29)20(28)24-17-11-7-9-16(22)14(17)3/h5-11H,4,12H2,1-3H3,(H,23,27)(H,24,28)(H,26,29)/b25-13-
InChIKeyQEZJKFBHNBUEGJ-MXAYSNPKSA-N
MW414.89 g/mol
LogP3.67
Rot. Bonds6

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

N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide (PubChem CID 126458051) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
PubChem CID126458051
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC NameN-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
SMILESCCc1ccccc1NC(=O)C/C(C)=N\NC(=O)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C21H23ClN4O3/c1-4-15-8-5-6-10-18(15)23-19(27)12-13(2)25-26-21(29)20(28)24-17-11-7-9-16(22)14(17)3/h5-11H,4,12H2,1-3H3,(H,23,27)(H,24,28)(H,26,29)/b25-13-
InChIKeyQEZJKFBHNBUEGJ-MXAYSNPKSA-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'}

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Related Compounds

(3Z)-N-(3-chloro-2-methylphenyl)-3-(2-methylpropanoylhydrazinylidene)butanamide
CID 7224772
N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 171979042
N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide
CID 46501220
N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 17385850
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide
CID 98155827
(3Z)-3-(acetylhydrazinylidene)-N-(2-ethylphenyl)butanamide
CID 5371000
(3E)-N-(3-chloro-2-methylphenyl)-3-[[2-(4-phenylphenyl)acetyl]hydrazinylidene]butanamide
CID 46501151
N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide
CID 3403984
N-(2-chlorophenyl)-N'-[(Z)-hexan-2-ylideneamino]oxamide
CID 94846586
N-(2-ethylphenyl)-3-[(2-methoxyacetyl)hydrazinylidene]butanamide
CID 542528
N-(3-chloro-2-methylphenyl)-3-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]butanamide
CID 4665636
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126164005

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide (CID 126458051) is N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide is CCc1ccccc1NC(=O)C/C(C)=N\NC(=O)C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide?
The InChIKey is QEZJKFBHNBUEGJ-MXAYSNPKSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-4-15-8-5-6-10-18(15)23-19(27)12-13(2)25-26-21(29)20(28)24-17-11-7-9-16(22)14(17)3/h5-11H,4,12H2,1-3H3,(H,23,27)(H,24,28)(H,26,29)/b25-13-.
What are the key properties of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide?
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[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-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide is sourced from PubChem (CID 126458051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).