3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide

C18H19IN2O2 — CID 18204122

IUPAC3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C18H19IN2O2/c1-12(2)17(22)21-16-8-6-13(7-9-16)11-20-18(23)14-4-3-5-15(19)10-14/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyGEBHKPCZTLWUDK-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.82
Rot. Bonds5

About 3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide

3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide (PubChem CID 18204122) has the molecular formula C18H19IN2O2 and a molecular weight of 422.27 g/mol. Its IUPAC name is 3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide
PubChem CID18204122
Molecular FormulaC18H19IN2O2
Molecular Weight422.27 g/mol
Exact Mass422.05
IUPAC Name3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C18H19IN2O2/c1-12(2)17(22)21-16-8-6-13(7-9-16)11-20-18(23)14-4-3-5-15(19)10-14/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyGEBHKPCZTLWUDK-UHFFFAOYSA-N
XLogP3.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetamidophenyl)methyl]-3-iodobenzamide
CID 30380398
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 18277729
3-iodo-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 47380861
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-methylsulfinylbenzamide
CID 51334218
N-(4-iodophenyl)-3-(2-methylpropanoylamino)benzamide
CID 3737754
3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide
CID 18274650
N-[[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 46485056
3-iodo-N-(4-propan-2-ylphenyl)benzamide
CID 1154174
[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929186
4-[(carbamoylamino)methyl]-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 36557221
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-1H-indazole-3-carboxamide
CID 51332998
N-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 18151252

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide?
The IUPAC name of 3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide (CID 18204122) is 3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide.
What is the SMILES notation for 3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide?
The canonical SMILES for 3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide is CC(C)C(=O)Nc1ccc(CNC(=O)c2cccc(I)c2)cc1.
What is the InChIKey of 3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide?
The InChIKey is GEBHKPCZTLWUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O2/c1-12(2)17(22)21-16-8-6-13(7-9-16)11-20-18(23)14-4-3-5-15(19)10-14/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide?
3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide has a molecular weight of 422.27 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide is sourced from PubChem (CID 18204122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).