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

C21H20ClN5O2 — CID 94836720

IUPACN'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)NCc2ccncc2)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C21H20ClN5O2/c1-14-11-17(15(2)27(14)19-6-4-3-5-18(19)22)13-25-26-21(29)20(28)24-12-16-7-9-23-10-8-16/h3-11,13H,12H2,1-2H3,(H,24,28)(H,26,29)/b25-13-
InChIKeyJGKITWJWKIFTNX-MXAYSNPKSA-N
MW409.88 g/mol
LogP2.91
Rot. Bonds5

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

N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide (PubChem CID 94836720) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide
PubChem CID94836720
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC NameN'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)NCc2ccncc2)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C21H20ClN5O2/c1-14-11-17(15(2)27(14)19-6-4-3-5-18(19)22)13-25-26-21(29)20(28)24-12-16-7-9-23-10-8-16/h3-11,13H,12H2,1-2H3,(H,24,28)(H,26,29)/b25-13-
InChIKeyJGKITWJWKIFTNX-MXAYSNPKSA-N
XLogP2.91
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 52.91
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-benzyl-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836564
N-(3-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836935
N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 94836710
N'-[(Z)-(2,3-dichlorophenyl)methylideneamino]-N-(pyridin-4-ylmethyl)oxamide
CID 94847411
N-(2-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836922
N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide
CID 94836524
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143887
N'-[(Z)-(2-hydroxyphenyl)methylideneamino]-N-(pyridin-4-ylmethyl)oxamide
CID 137122638
N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 94836711
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060162
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 92850764
N-(2-chlorophenyl)-N'-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132951160

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide?
The IUPAC name of N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide (CID 94836720) is N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide.
What is the SMILES notation for N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide?
The canonical SMILES for N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide is Cc1cc(/C=N\NC(=O)C(=O)NCc2ccncc2)c(C)n1-c1ccccc1Cl.
What is the InChIKey of N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide?
The InChIKey is JGKITWJWKIFTNX-MXAYSNPKSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-14-11-17(15(2)27(14)19-6-4-3-5-18(19)22)13-25-26-21(29)20(28)24-12-16-7-9-23-10-8-16/h3-11,13H,12H2,1-2H3,(H,24,28)(H,26,29)/b25-13-.
What are the key properties of N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide?
N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide has a molecular weight of 409.88 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide is sourced from PubChem (CID 94836720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).