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

C21H21IN4O — CID 126382113

IUPAC2-anilino-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CNc2ccccc2)c(C)n1-c1ccccc1I
InChIInChI=1S/C21H21IN4O/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/h3-13,23H,14H2,1-2H3,(H,25,27)/b24-13-
InChIKeyHYZAQDQVMPIXCS-CFRMEGHHSA-N
MW472.33 g/mol
LogP4.26
Rot. Bonds6

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

2-anilino-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126382113) has the molecular formula C21H21IN4O and a molecular weight of 472.33 g/mol. Its IUPAC name is 2-anilino-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-anilino-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID126382113
Molecular FormulaC21H21IN4O
Molecular Weight472.33 g/mol
Exact Mass472.08
IUPAC Name2-anilino-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CNc2ccccc2)c(C)n1-c1ccccc1I
InChIInChI=1S/C21H21IN4O/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/h3-13,23H,14H2,1-2H3,(H,25,27)/b24-13-
InChIKeyHYZAQDQVMPIXCS-CFRMEGHHSA-N
XLogP4.26
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 54.26
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-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126383755
2-anilino-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 7933354
2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126381845
2-anilino-N-[(Z)-(2-methylphenyl)methylideneamino]acetamide
CID 7638625
1-(2,6-dichlorophenyl)-N-[(E)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]methanamine
CID 19060172
N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 92850764
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143887
2-anilino-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 135641150
N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126009890
N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126007032
N-benzyl-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836564

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-anilino-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 126382113) is 2-anilino-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-anilino-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-anilino-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-anilino-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is HYZAQDQVMPIXCS-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H21IN4O/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/h3-13,23H,14H2,1-2H3,(H,25,27)/b24-13-.
What are the key properties of 2-anilino-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-anilino-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 472.33 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126382113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).