N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide

C22H20Cl2N4O2 — CID 94836793

IUPACN'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)cc1
InChIInChI=1S/C22H20Cl2N4O2/c1-13-4-7-18(8-5-13)26-21(29)22(30)27-25-12-16-10-14(2)28(15(16)3)20-9-6-17(23)11-19(20)24/h4-12H,1-3H3,(H,26,29)(H,27,30)/b25-12-
InChIKeyTURVSOJHTZCZTK-ROTLSHHCSA-N
MW443.33 g/mol
LogP4.80
Rot. Bonds4

About N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide

N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide (PubChem CID 94836793) has the molecular formula C22H20Cl2N4O2 and a molecular weight of 443.33 g/mol. Its IUPAC name is N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide
PubChem CID94836793
Molecular FormulaC22H20Cl2N4O2
Molecular Weight443.33 g/mol
Exact Mass442.10
IUPAC NameN'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)cc1
InChIInChI=1S/C22H20Cl2N4O2/c1-13-4-7-18(8-5-13)26-21(29)22(30)27-25-12-16-10-14(2)28(15(16)3)20-9-6-17(23)11-19(20)24/h4-12H,1-3H3,(H,26,29)(H,27,30)/b25-12-
InChIKeyTURVSOJHTZCZTK-ROTLSHHCSA-N
XLogP4.80
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-(4-chlorophenyl)-N'-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132951169
N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide
CID 98058160
N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide
CID 94837169
N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-phenyloxamide
CID 94836783
(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126151239
N-(2-chlorophenyl)-N'-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132951160
N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836878
2-anilino-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126383755
N'-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 94863609
N-(4-bromophenyl)-N'-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 5154206
4-[3-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133240781
N-(4-bromophenyl)-N'-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836943

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide?
The IUPAC name of N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide (CID 94836793) is N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)cc1.
What is the InChIKey of N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide?
The InChIKey is TURVSOJHTZCZTK-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2/c1-13-4-7-18(8-5-13)26-21(29)22(30)27-25-12-16-10-14(2)28(15(16)3)20-9-6-17(23)11-19(20)24/h4-12H,1-3H3,(H,26,29)(H,27,30)/b25-12-.
What are the key properties of N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide?
N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide has a molecular weight of 443.33 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide is sourced from PubChem (CID 94836793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).