N-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide

C21H21IN2O — CID 166335433

IUPACN-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide
SMILESCCc1ccc(CN(C)C(=O)c2cccn2-c2ccc(I)cc2)cc1
InChIInChI=1S/C21H21IN2O/c1-3-16-6-8-17(9-7-16)15-23(2)21(25)20-5-4-14-24(20)19-12-10-18(22)11-13-19/h4-14H,3,15H2,1-2H3
InChIKeyOAPXDOSLXWVZRX-UHFFFAOYSA-N
MW444.32 g/mol
LogP4.92
Rot. Bonds5

About N-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide

N-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide (PubChem CID 166335433) has the molecular formula C21H21IN2O and a molecular weight of 444.32 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide
PubChem CID166335433
Molecular FormulaC21H21IN2O
Molecular Weight444.32 g/mol
Exact Mass444.07
IUPAC NameN-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide
SMILESCCc1ccc(CN(C)C(=O)c2cccn2-c2ccc(I)cc2)cc1
InChIInChI=1S/C21H21IN2O/c1-3-16-6-8-17(9-7-16)15-23(2)21(25)20-5-4-14-24(20)19-12-10-18(22)11-13-19/h4-14H,3,15H2,1-2H3
InChIKeyOAPXDOSLXWVZRX-UHFFFAOYSA-N
XLogP4.92
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methyl]-1-ethyl-N-methylpyrrole-2-carboxamide
CID 61415884
N-[(4-hydroxyphenyl)methyl]-N-methyl-1-propylpyrrole-2-carboxamide
CID 61044229
N-[(4-fluorophenyl)methyl]-4-iodo-N-methylbenzamide
CID 60628786
N-[(4-ethylphenyl)methyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38045932
methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate
CID 86071262
N-[(4-ethylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193695
N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 60630863
N-[(4-ethylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62735212
1-cyclobutyl-N-[(4-hydroxyphenyl)methyl]-N-methylpyrrole-2-carboxamide
CID 114609355
4-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzamide
CID 60630849
N-[(4-ethylphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82126542
N-[(4-ethylphenyl)methyl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 115497103

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide (CID 166335433) is N-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide is CCc1ccc(CN(C)C(=O)c2cccn2-c2ccc(I)cc2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide?
The InChIKey is OAPXDOSLXWVZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O/c1-3-16-6-8-17(9-7-16)15-23(2)21(25)20-5-4-14-24(20)19-12-10-18(22)11-13-19/h4-14H,3,15H2,1-2H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide?
N-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide has a molecular weight of 444.32 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-1-(4-iodophenyl)-N-methylpyrrole-2-carboxamide is sourced from PubChem (CID 166335433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).