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

C20H20Cl2N4O3 — CID 98155827

IUPACN-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide
SMILESC/C(CC(=O)NCc1ccc(Cl)cc1)=N/NC(=O)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H20Cl2N4O3/c1-12(10-18(27)23-11-14-6-8-15(21)9-7-14)25-26-20(29)19(28)24-17-5-3-4-16(22)13(17)2/h3-9H,10-11H2,1-2H3,(H,23,27)(H,24,28)(H,26,29)/b25-12-
InChIKeyOZOQWHGCXSXYEA-ROTLSHHCSA-N
MW435.31 g/mol
LogP3.44
Rot. Bonds6

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

N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide (PubChem CID 98155827) has the molecular formula C20H20Cl2N4O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide
PubChem CID98155827
Molecular FormulaC20H20Cl2N4O3
Molecular Weight435.31 g/mol
Exact Mass434.09
IUPAC NameN-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide
SMILESC/C(CC(=O)NCc1ccc(Cl)cc1)=N/NC(=O)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H20Cl2N4O3/c1-12(10-18(27)23-11-14-6-8-15(21)9-7-14)25-26-20(29)19(28)24-17-5-3-4-16(22)13(17)2/h3-9H,10-11H2,1-2H3,(H,23,27)(H,24,28)(H,26,29)/b25-12-
InChIKeyOZOQWHGCXSXYEA-ROTLSHHCSA-N
XLogP3.44
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.44
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

N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 126458051
N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide
CID 46501220
(3Z)-N-[(4-chlorophenyl)methyl]-3-[(2-phenylacetyl)hydrazinylidene]butanamide
CID 6369433
N'-(3-chloro-2-methylphenyl)-N-[2-(4-chlorophenyl)ethyl]oxamide
CID 7585286
N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 17385850
(3E)-N-(3-chloro-2-methylphenyl)-3-[[2-(4-phenylphenyl)acetyl]hydrazinylidene]butanamide
CID 46501151
(3Z)-N-(3-chloro-2-methylphenyl)-3-(2-methylpropanoylhydrazinylidene)butanamide
CID 7224772
N'-(3-chloro-2-methylphenyl)-N-(pyridin-4-ylmethyl)propanediamide
CID 108947833
N-(3-chloro-2-methylphenyl)-N'-[(4-chlorophenyl)methylideneamino]oxamide
CID 3686898
N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide
CID 3130015
N'-[(E)-[4-(3,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-naphthalen-1-yloxamide
CID 98157842
(Z)-N-(3-chloro-2-methylphenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108823571

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide (CID 98155827) is N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide is C/C(CC(=O)NCc1ccc(Cl)cc1)=N/NC(=O)C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide?
The InChIKey is OZOQWHGCXSXYEA-ROTLSHHCSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3/c1-12(10-18(27)23-11-14-6-8-15(21)9-7-14)25-26-20(29)19(28)24-17-5-3-4-16(22)13(17)2/h3-9H,10-11H2,1-2H3,(H,23,27)(H,24,28)(H,26,29)/b25-12-.
What are the key properties of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide?
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide has a molecular weight of 435.31 g/mol, XLogP of 3.44, 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-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide is sourced from PubChem (CID 98155827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).