2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C21H27IN4O — CID 126381845

IUPAC2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CNC2CCCCC2)c(C)n1-c1ccccc1I
InChIInChI=1S/C21H27IN4O/c1-15-12-17(16(2)26(15)20-11-7-6-10-19(20)22)13-24-25-21(27)14-23-18-8-4-3-5-9-18/h6-7,10-13,18,23H,3-5,8-9,14H2,1-2H3,(H,25,27)/b24-13-
InChIKeyHEIANPLSHKKAOX-CFRMEGHHSA-N
MW478.38 g/mol
LogP4.07
Rot. Bonds6

About 2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126381845) has the molecular formula C21H27IN4O and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID126381845
Molecular FormulaC21H27IN4O
Molecular Weight478.38 g/mol
Exact Mass478.12
IUPAC Name2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CNC2CCCCC2)c(C)n1-c1ccccc1I
InChIInChI=1S/C21H27IN4O/c1-15-12-17(16(2)26(15)20-11-7-6-10-19(20)22)13-24-25-21(27)14-23-18-8-4-3-5-9-18/h6-7,10-13,18,23H,3-5,8-9,14H2,1-2H3,(H,25,27)/b24-13-
InChIKeyHEIANPLSHKKAOX-CFRMEGHHSA-N
XLogP4.07
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-anilino-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126382113
2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126382764
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide
CID 126384417
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]-N-cyclohexyloxamide
CID 94836524
2-anilino-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126383755
1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine
CID 19060172
N-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-2-(cyclohexylamino)acetamide
CID 126381594
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 92850907
2-(cyclohexylamino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide
CID 126386756
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143887
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850813

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 126381845) is 2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CNC2CCCCC2)c(C)n1-c1ccccc1I.
What is the InChIKey of 2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is HEIANPLSHKKAOX-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H27IN4O/c1-15-12-17(16(2)26(15)20-11-7-6-10-19(20)22)13-24-25-21(27)14-23-18-8-4-3-5-9-18/h6-7,10-13,18,23H,3-5,8-9,14H2,1-2H3,(H,25,27)/b24-13-.
What are the key properties of 2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 478.38 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126381845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).