4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide

C14H18IN3O — CID 58932943

IUPAC4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide
SMILESNc1ccc(C(=O)NC2CN3CCC2CC3)cc1I
InChIInChI=1S/C14H18IN3O/c15-11-7-10(1-2-12(11)16)14(19)17-13-8-18-5-3-9(13)4-6-18/h1-2,7,9,13H,3-6,8,16H2,(H,17,19)
InChIKeyYQOKYPWVTWLKCJ-UHFFFAOYSA-N
MW371.22 g/mol
LogP1.70
Rot. Bonds2

About 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide

4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide (PubChem CID 58932943) has the molecular formula C14H18IN3O and a molecular weight of 371.22 g/mol. Its IUPAC name is 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide.

Molecular Properties

Compound Name4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide
PubChem CID58932943
Molecular FormulaC14H18IN3O
Molecular Weight371.22 g/mol
Exact Mass371.05
IUPAC Name4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide
SMILESNc1ccc(C(=O)NC2CN3CCC2CC3)cc1I
InChIInChI=1S/C14H18IN3O/c15-11-7-10(1-2-12(11)16)14(19)17-13-8-18-5-3-9(13)4-6-18/h1-2,7,9,13H,3-6,8,16H2,(H,17,19)
InChIKeyYQOKYPWVTWLKCJ-UHFFFAOYSA-N
XLogP1.70
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18069977
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide
CID 10107236
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-4-(methylamino)benzamide
CID 63210546
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43156107

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide?
The IUPAC name of 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide (CID 58932943) is 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide.
What is the SMILES notation for 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide?
The canonical SMILES for 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide is Nc1ccc(C(=O)NC2CN3CCC2CC3)cc1I.
What is the InChIKey of 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide?
The InChIKey is YQOKYPWVTWLKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3O/c15-11-7-10(1-2-12(11)16)14(19)17-13-8-18-5-3-9(13)4-6-18/h1-2,7,9,13H,3-6,8,16H2,(H,17,19).
What are the key properties of 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide?
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide has a molecular weight of 371.22 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide is sourced from PubChem (CID 58932943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).