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

C23H23ClN4O2 — CID 132910868

IUPACN-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
SMILESCc1cccc(C)c1-n1c(C)cc(C=NNC(=O)C(=O)Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C23H23ClN4O2/c1-14-7-5-8-15(2)21(14)28-16(3)11-18(17(28)4)13-25-27-23(30)22(29)26-20-10-6-9-19(24)12-20/h5-13H,1-4H3,(H,26,29)(H,27,30)
InChIKeyCGNOIGSHYQLTAV-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.45
Rot. Bonds4

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

N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide (PubChem CID 132910868) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
PubChem CID132910868
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC NameN-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
SMILESCc1cccc(C)c1-n1c(C)cc(C=NNC(=O)C(=O)Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C23H23ClN4O2/c1-14-7-5-8-15(2)21(14)28-16(3)11-18(17(28)4)13-25-27-23(30)22(29)26-20-10-6-9-19(24)12-20/h5-13H,1-4H3,(H,26,29)(H,27,30)
InChIKeyCGNOIGSHYQLTAV-UHFFFAOYSA-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-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94837211
N-(4-bromophenyl)-N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836948
N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 2272672
N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 94836814
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 94837009
N-(4-chlorophenyl)-N'-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132951169
N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94837198
N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 94836793
N-(3-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836935
N'-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 94836858
N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 94836817
N-(4-bromophenyl)-N'-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]oxamide
CID 3734442

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
The IUPAC name of N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide (CID 132910868) is N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide.
What is the SMILES notation for N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
The canonical SMILES for N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide is Cc1cccc(C)c1-n1c(C)cc(C=NNC(=O)C(=O)Nc2cccc(Cl)c2)c1C.
What is the InChIKey of N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
The InChIKey is CGNOIGSHYQLTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-14-7-5-8-15(2)21(14)28-16(3)11-18(17(28)4)13-25-27-23(30)22(29)26-20-10-6-9-19(24)12-20/h5-13H,1-4H3,(H,26,29)(H,27,30).
What are the key properties of N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]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-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide is sourced from PubChem (CID 132910868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).