N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide

C25H28N4O3 — CID 94837198

IUPACN'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
SMILESCCOc1ccccc1NC(=O)C(=O)N/N=C\c1cc(C)n(-c2c(C)cccc2C)c1C
InChIInChI=1S/C25H28N4O3/c1-6-32-22-13-8-7-12-21(22)27-24(30)25(31)28-26-15-20-14-18(4)29(19(20)5)23-16(2)10-9-11-17(23)3/h7-15H,6H2,1-5H3,(H,27,30)(H,28,31)/b26-15-
InChIKeyHSTBMZBKUBTNMA-YSMPRRRNSA-N
MW432.52 g/mol
LogP4.20
Rot. Bonds6

About N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide

N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (PubChem CID 94837198) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
PubChem CID94837198
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
SMILESCCOc1ccccc1NC(=O)C(=O)N/N=C\c1cc(C)n(-c2c(C)cccc2C)c1C
InChIInChI=1S/C25H28N4O3/c1-6-32-22-13-8-7-12-21(22)27-24(30)25(31)28-26-15-20-14-18(4)29(19(20)5)23-16(2)10-9-11-17(23)3/h7-15H,6H2,1-5H3,(H,27,30)(H,28,31)/b26-15-
InChIKeyHSTBMZBKUBTNMA-YSMPRRRNSA-N
XLogP4.20
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.20
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

N'-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94837188
N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 2272672
N-(2-ethoxyphenyl)-N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126260646
N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132910868
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850817
N-(2-ethoxyphenyl)-N'-[(Z)-(2-propoxyphenyl)methylideneamino]oxamide
CID 8988821
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94837211
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 94833446
2-[2-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989610
N'-[(Z)-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126265613
N'-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94833552
2-cyano-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850902

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (CID 94837198) is N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is CCOc1ccccc1NC(=O)C(=O)N/N=C\c1cc(C)n(-c2c(C)cccc2C)c1C.
What is the InChIKey of N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
The InChIKey is HSTBMZBKUBTNMA-YSMPRRRNSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-6-32-22-13-8-7-12-21(22)27-24(30)25(31)28-26-15-20-14-18(4)29(19(20)5)23-16(2)10-9-11-17(23)3/h7-15H,6H2,1-5H3,(H,27,30)(H,28,31)/b26-15-.
What are the key properties of N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide has a molecular weight of 432.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is sourced from PubChem (CID 94837198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).