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

C23H23ClN4O2 — CID 94836814

IUPACN'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1C
InChIInChI=1S/C23H23ClN4O2/c1-14-5-8-20(11-15(14)2)26-22(29)23(30)27-25-13-18-12-16(3)28(17(18)4)21-9-6-19(24)7-10-21/h5-13H,1-4H3,(H,26,29)(H,27,30)/b25-13-
InChIKeyZYZMMRAQTMMIAG-MXAYSNPKSA-N
MW422.92 g/mol
LogP4.45
Rot. Bonds4

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

N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide (PubChem CID 94836814) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
PubChem CID94836814
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC NameN'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1C
InChIInChI=1S/C23H23ClN4O2/c1-14-5-8-20(11-15(14)2)26-22(29)23(30)27-25-13-18-12-16(3)28(17(18)4)21-9-6-19(24)7-10-21/h5-13H,1-4H3,(H,26,29)(H,27,30)/b25-13-
InChIKeyZYZMMRAQTMMIAG-MXAYSNPKSA-N
XLogP4.45
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.45
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'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 94836817
4-[3-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133240781
N'-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-phenyloxamide
CID 94836782
N-(4-chlorophenyl)-N'-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132951169
N'-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 94836858
N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132910868
N'-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 94863609
N-(4-bromophenyl)-N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836948
N'-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 6871559
N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 94836793
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94837211
[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 878182

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?
The IUPAC name of N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide (CID 94836814) is N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1C.
What is the InChIKey of N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?
The InChIKey is ZYZMMRAQTMMIAG-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-14-5-8-20(11-15(14)2)26-22(29)23(30)27-25-13-18-12-16(3)28(17(18)4)21-9-6-19(24)7-10-21/h5-13H,1-4H3,(H,26,29)(H,27,30)/b25-13-.
What are the key properties of N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?
N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide has a molecular weight of 422.92 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide is sourced from PubChem (CID 94836814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).