benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium

C18H18IN2O2+ — CID 3488716

IUPACbenzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
SMILESC[NH+](Cc1ccccc1)C1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C18H17IN2O2/c1-20(12-13-5-3-2-4-6-13)16-11-17(22)21(18(16)23)15-9-7-14(19)8-10-15/h2-10,16H,11-12H2,1H3/p+1
InChIKeyUXYHRWKZHDJGPW-UHFFFAOYSA-O
MW421.26 g/mol
LogP1.64
Rot. Bonds4

About benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium

benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium (PubChem CID 3488716) has the molecular formula C18H18IN2O2+ and a molecular weight of 421.26 g/mol. Its IUPAC name is benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
PubChem CID3488716
Molecular FormulaC18H18IN2O2+
Molecular Weight421.26 g/mol
Exact Mass421.04
IUPAC Namebenzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
SMILESC[NH+](Cc1ccccc1)C1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C18H17IN2O2/c1-20(12-13-5-3-2-4-6-13)16-11-17(22)21(18(16)23)15-9-7-14(19)8-10-15/h2-10,16H,11-12H2,1H3/p+1
InChIKeyUXYHRWKZHDJGPW-UHFFFAOYSA-O
XLogP1.64
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium 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

benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
CID 7329798
dibenzyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]azanium
CID 7434882
(3R)-3-benzyl-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1212986
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-diethylazanium
CID 7434876
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-diethylazanium
CID 7434877
[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
CID 99129799
3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 132566777
N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23886751
[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]-diethylazanium
CID 7303462
N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 23971066
2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 54905077
N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23972425

Frequently Asked Questions

What is the IUPAC name of benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium?
The IUPAC name of benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium (CID 3488716) is benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium.
What is the SMILES notation for benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium?
The canonical SMILES for benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium is C[NH+](Cc1ccccc1)C1CC(=O)N(c2ccc(I)cc2)C1=O.
What is the InChIKey of benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium?
The InChIKey is UXYHRWKZHDJGPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17IN2O2/c1-20(12-13-5-3-2-4-6-13)16-11-17(22)21(18(16)23)15-9-7-14(19)8-10-15/h2-10,16H,11-12H2,1H3/p+1.
What are the key properties of benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium?
benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium has a molecular weight of 421.26 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium is sourced from PubChem (CID 3488716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).