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

C21H25ClN4O2 — CID 94836524

IUPACN'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)NC2CCCCC2)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C21H25ClN4O2/c1-14-12-16(15(2)26(14)19-11-7-6-10-18(19)22)13-23-25-21(28)20(27)24-17-8-4-3-5-9-17/h6-7,10-13,17H,3-5,8-9H2,1-2H3,(H,24,27)(H,25,28)/b23-13-
InChIKeyGFMZJJSDHIYCJD-QRVIBDJDSA-N
MW400.91 g/mol
LogP3.65
Rot. Bonds4

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

N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide (PubChem CID 94836524) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide
PubChem CID94836524
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC NameN'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)NC2CCCCC2)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C21H25ClN4O2/c1-14-12-16(15(2)26(14)19-11-7-6-10-18(19)22)13-23-25-21(28)20(27)24-17-8-4-3-5-9-17/h6-7,10-13,17H,3-5,8-9H2,1-2H3,(H,24,27)(H,25,28)/b23-13-
InChIKeyGFMZJJSDHIYCJD-QRVIBDJDSA-N
XLogP3.65
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.65
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-cyclohexyl-N'-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836518
N-benzyl-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836564
N-(2-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836922
N-(3-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836935
N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide
CID 94836720
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-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132951160
N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5039465
2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126381845
N-cyclohexyl-N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
CID 94837314
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126117967
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 92850764

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide?
The IUPAC name of N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide (CID 94836524) is N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide.
What is the SMILES notation for N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide?
The canonical SMILES for N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide is Cc1cc(/C=N\NC(=O)C(=O)NC2CCCCC2)c(C)n1-c1ccccc1Cl.
What is the InChIKey of N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide?
The InChIKey is GFMZJJSDHIYCJD-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-14-12-16(15(2)26(14)19-11-7-6-10-18(19)22)13-23-25-21(28)20(27)24-17-8-4-3-5-9-17/h6-7,10-13,17H,3-5,8-9H2,1-2H3,(H,24,27)(H,25,28)/b23-13-.
What are the key properties of N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide?
N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide has a molecular weight of 400.91 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-cyclohexyloxamide is sourced from PubChem (CID 94836524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).