[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite

C23H29FIN3O4 — CID 138632703

IUPAC[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite
SMILESCc1ccc(OCC(=O)NCCC(CNC(=O)Cc2ccc(N(C)C)cc2)OI)cc1F
InChIInChI=1S/C23H29FIN3O4/c1-16-4-9-19(13-21(16)24)31-15-23(30)26-11-10-20(32-25)14-27-22(29)12-17-5-7-18(8-6-17)28(2)3/h4-9,13,20H,10-12,14-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyNWCMLTWYIQBBJX-UHFFFAOYSA-N
MW557.40 g/mol
LogP3.18
Rot. Bonds12

About [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite

[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite (PubChem CID 138632703) has the molecular formula C23H29FIN3O4 and a molecular weight of 557.40 g/mol. Its IUPAC name is [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite.

Molecular Properties

Compound Name[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite
PubChem CID138632703
Molecular FormulaC23H29FIN3O4
Molecular Weight557.40 g/mol
Exact Mass557.12
IUPAC Name[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite
SMILESCc1ccc(OCC(=O)NCCC(CNC(=O)Cc2ccc(N(C)C)cc2)OI)cc1F
InChIInChI=1S/C23H29FIN3O4/c1-16-4-9-19(13-21(16)24)31-15-23(30)26-11-10-20(32-25)14-27-22(29)12-17-5-7-18(8-6-17)28(2)3/h4-9,13,20H,10-12,14-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyNWCMLTWYIQBBJX-UHFFFAOYSA-N
XLogP3.18
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite 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

[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate
CID 138632788
2-(4-chlorophenyl)-N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]acetamide
CID 108572637
2-(3,4-difluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 138632756
2-(3,4-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 21368057
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-fluorophenoxy)acetamide
CID 9012519
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide
CID 155303138
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
2-(3-fluoro-4-methylphenoxy)-N,N-dimethylacetamide
CID 107171377
N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 19165327
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(dimethylamino)phenoxy]acetamide
CID 71745859
N-[3-[4-(dimethylamino)phenyl]propyl]-2-(2-fluoro-5-methylphenoxy)acetamide
CID 166223039

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite?
The IUPAC name of [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite (CID 138632703) is [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite.
What is the SMILES notation for [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite?
The canonical SMILES for [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite is Cc1ccc(OCC(=O)NCCC(CNC(=O)Cc2ccc(N(C)C)cc2)OI)cc1F.
What is the InChIKey of [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite?
The InChIKey is NWCMLTWYIQBBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FIN3O4/c1-16-4-9-19(13-21(16)24)31-15-23(30)26-11-10-20(32-25)14-27-22(29)12-17-5-7-18(8-6-17)28(2)3/h4-9,13,20H,10-12,14-15H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite?
[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite has a molecular weight of 557.40 g/mol, XLogP of 3.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite is sourced from PubChem (CID 138632703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).