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

C22H21ClN4O2 — CID 94837211

IUPACN'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide
SMILESCc1ccccc1NC(=O)C(=O)N/N=C\c1cc(C)n(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C22H21ClN4O2/c1-14-7-4-5-10-20(14)25-21(28)22(29)26-24-13-17-11-15(2)27(16(17)3)19-9-6-8-18(23)12-19/h4-13H,1-3H3,(H,25,28)(H,26,29)/b24-13-
InChIKeyNXCHEPSUAZTIQQ-CFRMEGHHSA-N
MW408.89 g/mol
LogP4.14
Rot. Bonds4

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

N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide (PubChem CID 94837211) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide
PubChem CID94837211
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC NameN'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide
SMILESCc1ccccc1NC(=O)C(=O)N/N=C\c1cc(C)n(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C22H21ClN4O2/c1-14-7-4-5-10-20(14)25-21(28)22(29)26-24-13-17-11-15(2)27(16(17)3)19-9-6-8-18(23)12-19/h4-13H,1-3H3,(H,25,28)(H,26,29)/b24-13-
InChIKeyNXCHEPSUAZTIQQ-CFRMEGHHSA-N
XLogP4.14
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.14
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-bromophenyl)-N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836948
N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132910868
N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 98057923
N-(5-chloro-2-methylphenyl)-N'-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836969
1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3386870
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enyloxamide
CID 94836499
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide
CID 94836638
N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 94836845
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 94837009
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'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836873

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide?
The IUPAC name of N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide (CID 94837211) is N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide is Cc1ccccc1NC(=O)C(=O)N/N=C\c1cc(C)n(-c2cccc(Cl)c2)c1C.
What is the InChIKey of N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide?
The InChIKey is NXCHEPSUAZTIQQ-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-14-7-4-5-10-20(14)25-21(28)22(29)26-24-13-17-11-15(2)27(16(17)3)19-9-6-8-18(23)12-19/h4-13H,1-3H3,(H,25,28)(H,26,29)/b24-13-.
What are the key properties of N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide?
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide has a molecular weight of 408.89 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide is sourced from PubChem (CID 94837211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).