3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide

C17H18IN3O2 — CID 112811069

IUPAC3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)C(C)Nc2cccc(I)c2)c1
InChIInChI=1S/C17H18IN3O2/c1-11(20-15-8-4-6-13(18)10-15)16(22)21-14-7-3-5-12(9-14)17(23)19-2/h3-11,20H,1-2H3,(H,19,23)(H,21,22)
InChIKeyJJELEQOUXHLIOH-UHFFFAOYSA-N
MW423.25 g/mol
LogP3.09
Rot. Bonds5

About 3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide

3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide (PubChem CID 112811069) has the molecular formula C17H18IN3O2 and a molecular weight of 423.25 g/mol. Its IUPAC name is 3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide
PubChem CID112811069
Molecular FormulaC17H18IN3O2
Molecular Weight423.25 g/mol
Exact Mass423.04
IUPAC Name3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)C(C)Nc2cccc(I)c2)c1
InChIInChI=1S/C17H18IN3O2/c1-11(20-15-8-4-6-13(18)10-15)16(22)21-14-7-3-5-12(9-14)17(23)19-2/h3-11,20H,1-2H3,(H,19,23)(H,21,22)
InChIKeyJJELEQOUXHLIOH-UHFFFAOYSA-N
XLogP3.09
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide
CID 51167571
3-(2-chloropropanoylamino)-N-methylbenzamide
CID 43244627
N-(2,6-dimethylphenyl)-2-(3-iodoanilino)propanamide
CID 134041322
3-[[1-(2-methoxyanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide
CID 17485799
3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide
CID 51243989
3-iodo-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 47315731
N-methyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]benzamide
CID 47120773
(2S)-2-hydroxy-N-(3-iodophenyl)propanamide
CID 130653575
N-methyl-3-[[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl]amino]benzamide
CID 95302647
(2S)-2-amino-N-(3-iodophenyl)propanamide
CID 28882940
N-(4-iodophenyl)-3-(2-methylpropanoylamino)benzamide
CID 3737754
4-[2-(3-acetylanilino)propanoylamino]benzamide
CID 46667199

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide?
The IUPAC name of 3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide (CID 112811069) is 3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide.
What is the SMILES notation for 3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide?
The canonical SMILES for 3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide is CNC(=O)c1cccc(NC(=O)C(C)Nc2cccc(I)c2)c1.
What is the InChIKey of 3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide?
The InChIKey is JJELEQOUXHLIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN3O2/c1-11(20-15-8-4-6-13(18)10-15)16(22)21-14-7-3-5-12(9-14)17(23)19-2/h3-11,20H,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide?
3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide has a molecular weight of 423.25 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide is sourced from PubChem (CID 112811069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).