N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide

C23H24N4O3 — CID 94833446

IUPACN'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
SMILESCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H24N4O3/c1-4-30-21-12-10-19(11-13-21)25-22(28)23(29)26-24-15-18-14-16(2)27(17(18)3)20-8-6-5-7-9-20/h5-15H,4H2,1-3H3,(H,25,28)(H,26,29)/b24-15-
InChIKeyYENKADISICRVEN-IWIPYMOSSA-N
MW404.47 g/mol
LogP3.58
Rot. Bonds6

About N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide

N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide (PubChem CID 94833446) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
PubChem CID94833446
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
SMILESCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H24N4O3/c1-4-30-21-12-10-19(11-13-21)25-22(28)23(29)26-24-15-18-14-16(2)27(17(18)3)20-8-6-5-7-9-20/h5-15H,4H2,1-3H3,(H,25,28)(H,26,29)/b24-15-
InChIKeyYENKADISICRVEN-IWIPYMOSSA-N
XLogP3.58
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[3-[(Z)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133240804
ethyl 4-[[2-[(2Z)-2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94837150
N'-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 6871559
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
N'-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-phenyloxamide
CID 94836782
ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94833454
N'-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide
CID 98058155
N'-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 94837316
N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide
CID 98058160
2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126002531
N'-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 94863609
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(2-methylpropyl)oxamide
CID 94833409

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide (CID 94833446) is N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide is CCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccccc3)c2C)cc1.
What is the InChIKey of N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide?
The InChIKey is YENKADISICRVEN-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-4-30-21-12-10-19(11-13-21)25-22(28)23(29)26-24-15-18-14-16(2)27(17(18)3)20-8-6-5-7-9-20/h5-15H,4H2,1-3H3,(H,25,28)(H,26,29)/b24-15-.
What are the key properties of N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide?
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide has a molecular weight of 404.47 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide is sourced from PubChem (CID 94833446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).