N-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide

C22H20FIN2O4 — CID 58390523

IUPACN-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide
SMILESCOc1ccc(OC)c(CN(C(C)=O)c2ccc([18F])nc2Oc2ccc(I)cc2)c1
InChIInChI=1S/C22H20FIN2O4/c1-14(27)26(13-15-12-18(28-2)8-10-20(15)29-3)19-9-11-21(23)25-22(19)30-17-6-4-16(24)5-7-17/h4-12H,13H2,1-3H3/i23-1
InChIKeyZLGIHSQNDOAAPC-VNRZBHCFSA-N
MW521.32 g/mol
LogP5.19
Rot. Bonds7

About N-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide

N-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide (PubChem CID 58390523) has the molecular formula C22H20FIN2O4 and a molecular weight of 521.32 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide
PubChem CID58390523
Molecular FormulaC22H20FIN2O4
Molecular Weight521.32 g/mol
Exact Mass521.05
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide
SMILESCOc1ccc(OC)c(CN(C(C)=O)c2ccc([18F])nc2Oc2ccc(I)cc2)c1
InChIInChI=1S/C22H20FIN2O4/c1-14(27)26(13-15-12-18(28-2)8-10-20(15)29-3)19-9-11-21(23)25-22(19)30-17-6-4-16(24)5-7-17/h4-12H,13H2,1-3H3/i23-1
InChIKeyZLGIHSQNDOAAPC-VNRZBHCFSA-N
XLogP5.19
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.32
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-N-[6-fluoro-2-(4-methylphenoxy)-3-pyridinyl]acetamide
CID 91562091
N-[6-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 58390459
N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2-methoxyphenyl)methyl]acetamide;N-[6-bromo-2-(4-fluorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide;N-[6-bromo-2-(4-iodophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide;N-(6-bromo-2-phenoxy-3-pyridinyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 160699740
N-[6-bromo-2-(4-chlorophenoxy)-3-pyridinyl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 58390501
N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]-N-[2-(4-fluorophenoxy)-3-pyridinyl]acetamide;N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]-N-[2-(4-iodophenoxy)-3-pyridinyl]acetamide;N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]-N-(2-phenoxy-3-pyridinyl)acetamide
CID 159302896
N-[(2,5-dimethoxyphenyl)methyl]-N-(2,6-dimethyl-3-pyridinyl)acetamide
CID 143936412
N-[2-(4-chloro-2-fluorophenoxy)-3-pyridinyl]-N-[[2-(fluoromethoxy)-5-methoxyphenyl]methyl]acetamide;N-[[2-(fluoromethoxy)-5-methoxyphenyl]methyl]-N-[2-(2-fluorophenoxy)-3-pyridinyl]acetamide;N-[[2-(fluoromethoxy)-5-methoxyphenyl]methyl]-N-[2-(4-iodophenoxy)-3-pyridinyl]acetamide;N-[[2-(fluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-phenoxy-3-pyridinyl)acetamide
CID 160894769
N-(5-amino-2-phenoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 71470709
N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[(4-fluorophenyl)methoxy]phenyl]acetamide
CID 139823912
N-[[2-(fluoromethyl)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide
CID 22556111
N-[(2,5-dimethoxyphenyl)methyl]-N-(5-fluoro-2-phenoxycyclohexa-1,5-dien-1-yl)acetamide
CID 54267361
N-(5-fluoro-2-phenoxyphenyl)-N-[(5-methoxy-2-phenylmethoxyphenyl)methyl]acetamide
CID 59765851

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide (CID 58390523) is N-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide is COc1ccc(OC)c(CN(C(C)=O)c2ccc([18F])nc2Oc2ccc(I)cc2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide?
The InChIKey is ZLGIHSQNDOAAPC-VNRZBHCFSA-N. The full InChI is InChI=1S/C22H20FIN2O4/c1-14(27)26(13-15-12-18(28-2)8-10-20(15)29-3)19-9-11-21(23)25-22(19)30-17-6-4-16(24)5-7-17/h4-12H,13H2,1-3H3/i23-1.
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide?
N-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide has a molecular weight of 521.32 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-N-[6-(18F)fluoro-2-(4-iodophenoxy)-3-pyridinyl]acetamide is sourced from PubChem (CID 58390523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).