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

C23H23ClN4O2 — CID 94836638

IUPACN'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)NCCc2ccccc2)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C23H23ClN4O2/c1-16-13-19(17(2)28(16)21-10-6-9-20(24)14-21)15-26-27-23(30)22(29)25-12-11-18-7-4-3-5-8-18/h3-10,13-15H,11-12H2,1-2H3,(H,25,29)(H,27,30)/b26-15-
InChIKeyCRRWJBXQWOKCBI-YSMPRRRNSA-N
MW422.92 g/mol
LogP3.56
Rot. Bonds6

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

N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide (PubChem CID 94836638) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide
PubChem CID94836638
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC NameN'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)NCCc2ccccc2)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C23H23ClN4O2/c1-16-13-19(17(2)28(16)21-10-6-9-20(24)14-21)15-26-27-23(30)22(29)25-12-11-18-7-4-3-5-8-18/h3-10,13-15H,11-12H2,1-2H3,(H,25,29)(H,27,30)/b26-15-
InChIKeyCRRWJBXQWOKCBI-YSMPRRRNSA-N
XLogP3.56
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.56
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

4-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 133240938
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enyloxamide
CID 94836499
methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 133240937
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94837211
(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 94837998
N-(4-bromophenyl)-N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836948
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(2-methylpropyl)oxamide
CID 94833409
(2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94837974
N-benzyl-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836564
N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 5094627
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 92850684
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 94837009

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide (CID 94836638) is N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide is Cc1cc(/C=N\NC(=O)C(=O)NCCc2ccccc2)c(C)n1-c1cccc(Cl)c1.
What is the InChIKey of N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide?
The InChIKey is CRRWJBXQWOKCBI-YSMPRRRNSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-16-13-19(17(2)28(16)21-10-6-9-20(24)14-21)15-26-27-23(30)22(29)25-12-11-18-7-4-3-5-8-18/h3-10,13-15H,11-12H2,1-2H3,(H,25,29)(H,27,30)/b26-15-.
What are the key properties of N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide?
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide has a molecular weight of 422.92 g/mol, XLogP of 3.56, 6 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-phenylethyl)oxamide is sourced from PubChem (CID 94836638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).