2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C21H27FN4O — CID 126382764

IUPAC2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CNC2CCCCC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H27FN4O/c1-15-12-17(16(2)26(15)20-10-8-18(22)9-11-20)13-24-25-21(27)14-23-19-6-4-3-5-7-19/h8-13,19,23H,3-7,14H2,1-2H3,(H,25,27)/b24-13-
InChIKeyNJHHREHPQNZTDN-CFRMEGHHSA-N
MW370.47 g/mol
LogP3.61
Rot. Bonds6

About 2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126382764) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID126382764
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CNC2CCCCC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H27FN4O/c1-15-12-17(16(2)26(15)20-10-8-18(22)9-11-20)13-24-25-21(27)14-23-19-6-4-3-5-7-19/h8-13,19,23H,3-7,14H2,1-2H3,(H,25,27)/b24-13-
InChIKeyNJHHREHPQNZTDN-CFRMEGHHSA-N
XLogP3.61
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.61
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide
CID 126384417
2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126381845
N'-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 94863609
2-anilino-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 7933354
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94831359
2-(4-fluorophenyl)-N-[(E)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126253066
N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126203981
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 92850907
N-cyclohexyl-N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
CID 94837314
N-cyclohexyl-N'-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836518
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126032033
2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126245670

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 126382764) is 2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CNC2CCCCC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is NJHHREHPQNZTDN-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-15-12-17(16(2)26(15)20-10-8-18(22)9-11-20)13-24-25-21(27)14-23-19-6-4-3-5-7-19/h8-13,19,23H,3-7,14H2,1-2H3,(H,25,27)/b24-13-.
What are the key properties of 2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 370.47 g/mol, XLogP of 3.61, 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-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126382764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).