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

C22H21ClN4O3 — CID 94836873

IUPACN-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
SMILESCOc1ccc(-n2c(C)cc(/C=N\NC(=O)C(=O)Nc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C22H21ClN4O3/c1-14-12-16(15(2)27(14)17-8-10-18(30-3)11-9-17)13-24-26-22(29)21(28)25-20-7-5-4-6-19(20)23/h4-13H,1-3H3,(H,25,28)(H,26,29)/b24-13-
InChIKeyBGBQAALJVCSQJQ-CFRMEGHHSA-N
MW424.89 g/mol
LogP3.84
Rot. Bonds5

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

N-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide (PubChem CID 94836873) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
PubChem CID94836873
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC NameN-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
SMILESCOc1ccc(-n2c(C)cc(/C=N\NC(=O)C(=O)Nc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C22H21ClN4O3/c1-14-12-16(15(2)27(14)17-8-10-18(30-3)11-9-17)13-24-26-22(29)21(28)25-20-7-5-4-6-19(20)23/h4-13H,1-3H3,(H,25,28)(H,26,29)/b24-13-
InChIKeyBGBQAALJVCSQJQ-CFRMEGHHSA-N
XLogP3.84
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.84
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'-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 6871559
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
N-(2-chlorophenyl)-N'-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132910863
N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 94836845
N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 94836996
N-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
CID 94836882
N-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 94836741
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94837211
N-(2-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836922
N'-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94837188
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 94833446

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
The IUPAC name of N-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide (CID 94836873) is N-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide.
What is the SMILES notation for N-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
The canonical SMILES for N-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide is COc1ccc(-n2c(C)cc(/C=N\NC(=O)C(=O)Nc3ccccc3Cl)c2C)cc1.
What is the InChIKey of N-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
The InChIKey is BGBQAALJVCSQJQ-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-14-12-16(15(2)27(14)17-8-10-18(30-3)11-9-17)13-24-26-22(29)21(28)25-20-7-5-4-6-19(20)23/h4-13H,1-3H3,(H,25,28)(H,26,29)/b24-13-.
What are the key properties of N-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
N-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide has a molecular weight of 424.89 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide is sourced from PubChem (CID 94836873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).