N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide

C14H15IN2O — CID 31217494

IUPACN-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide
SMILESCc1ccc(CNC(=O)c2cccc(I)c2)n1C
InChIInChI=1S/C14H15IN2O/c1-10-6-7-13(17(10)2)9-16-14(18)11-4-3-5-12(15)8-11/h3-8H,9H2,1-2H3,(H,16,18)
InChIKeyTZKHUMONVBHYBV-UHFFFAOYSA-N
MW354.19 g/mol
LogP2.87
Rot. Bonds3

About N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide

N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide (PubChem CID 31217494) has the molecular formula C14H15IN2O and a molecular weight of 354.19 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide
PubChem CID31217494
Molecular FormulaC14H15IN2O
Molecular Weight354.19 g/mol
Exact Mass354.02
IUPAC NameN-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide
SMILESCc1ccc(CNC(=O)c2cccc(I)c2)n1C
InChIInChI=1S/C14H15IN2O/c1-10-6-7-13(17(10)2)9-16-14(18)11-4-3-5-12(15)8-11/h3-8H,9H2,1-2H3,(H,16,18)
InChIKeyTZKHUMONVBHYBV-UHFFFAOYSA-N
XLogP2.87
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 4786534
N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3-methylphenyl)methoxy]benzamide
CID 32619190
4-(aminomethyl)-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzamide
CID 43620649
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzamide
CID 17441984
3-iodo-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 47380861
2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylbenzamide
CID 67403099
N-(2-acetamidoethyl)-3-iodobenzamide
CID 7942065
N-[(4-acetamidophenyl)methyl]-3-iodobenzamide
CID 30380398
3-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 61400580
N-(2-amino-2-methylpropyl)-3-iodobenzamide
CID 81482556
3-iodo-N-[[2-(methoxymethyl)phenyl]methyl]benzamide
CID 32602369
2,5-dichloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]thiophene-3-carboxamide
CID 31218102

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide?
The IUPAC name of N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide (CID 31217494) is N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide.
What is the SMILES notation for N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide?
The canonical SMILES for N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide is Cc1ccc(CNC(=O)c2cccc(I)c2)n1C.
What is the InChIKey of N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide?
The InChIKey is TZKHUMONVBHYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O/c1-10-6-7-13(17(10)2)9-16-14(18)11-4-3-5-12(15)8-11/h3-8H,9H2,1-2H3,(H,16,18).
What are the key properties of N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide?
N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide has a molecular weight of 354.19 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-iodobenzamide is sourced from PubChem (CID 31217494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).