N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide

C25H27FN2O4 — CID 44622012

IUPACN-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide
SMILESCOc1ccc(OCC[18F])c(CN(C(C)=O)c2cccnc2Oc2cccc(C)c2C)c1
InChIInChI=1S/C25H27FN2O4/c1-17-7-5-9-23(18(17)2)32-25-22(8-6-13-27-25)28(19(3)29)16-20-15-21(30-4)10-11-24(20)31-14-12-26/h5-11,13,15H,12,14,16H2,1-4H3/i26-1
InChIKeyJBDICOKSGXRRSY-KPVNRNJOSA-N
MW437.50 g/mol
LogP5.40
Rot. Bonds9

About N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide

N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide (PubChem CID 44622012) has the molecular formula C25H27FN2O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide
PubChem CID44622012
Molecular FormulaC25H27FN2O4
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC NameN-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide
SMILESCOc1ccc(OCC[18F])c(CN(C(C)=O)c2cccnc2Oc2cccc(C)c2C)c1
InChIInChI=1S/C25H27FN2O4/c1-17-7-5-9-23(18(17)2)32-25-22(8-6-13-27-25)28(19(3)29)16-20-15-21(30-4)10-11-24(20)31-14-12-26/h5-11,13,15H,12,14,16H2,1-4H3/i26-1
InChIKeyJBDICOKSGXRRSY-KPVNRNJOSA-N
XLogP5.40
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(4-chlorophenyl)methyl]-3-pyridinyl]-N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]acetamide
CID 89100637
2-[2-[[acetyl-[2-[(2,3-dimethylphenyl)methyl]-3-pyridinyl]amino]methyl]-4-methoxyphenoxy]ethyl methanesulfonate
CID 89100639
N-[[2-(3-fluoropropoxy)-5-methoxyphenyl]methyl]-N-[2-[(4-methoxyphenyl)methyl]-3-pyridinyl]acetamide
CID 70919054
N-[2-(2-fluorophenoxy)-3-pyridinyl]-N-[[2-(furan-2-ylmethoxy)-5-methoxyphenyl]methyl]acetamide
CID 91567062
N-[(2-ethoxy-5-methoxyphenyl)methyl]-N-[2-(5-fluorocyclopenta-1,4-dien-1-yl)oxy-3-pyridinyl]acetamide
CID 91408389
[2-[[acetyl-[2-(2-fluorophenoxy)-3-pyridinyl]amino]methyl]-4-methoxyphenyl] propane-1-sulfonate
CID 174724479
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-[2-(4-chlorophenoxy)-3-pyridinyl]-N-[[5-ethyl-2-(fluoromethoxy)phenyl]methyl]acetamide
CID 70919061
N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[(4-fluorophenyl)methoxy]phenyl]acetamide
CID 139823912
N-[(2,5-dimethoxyphenyl)methyl]-N-[6-fluoro-2-(4-methylphenoxy)-3-pyridinyl]acetamide
CID 91562091
N-[[2-(fluoromethyl)-5-methoxyphenyl]methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide
CID 22556111

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide?
The IUPAC name of N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide (CID 44622012) is N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide.
What is the SMILES notation for N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide?
The canonical SMILES for N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide is COc1ccc(OCC[18F])c(CN(C(C)=O)c2cccnc2Oc2cccc(C)c2C)c1.
What is the InChIKey of N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide?
The InChIKey is JBDICOKSGXRRSY-KPVNRNJOSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-17-7-5-9-23(18(17)2)32-25-22(8-6-13-27-25)28(19(3)29)16-20-15-21(30-4)10-11-24(20)31-14-12-26/h5-11,13,15H,12,14,16H2,1-4H3/i26-1.
What are the key properties of N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide?
N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide has a molecular weight of 437.50 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-N-[[2-(2-(18F)fluoroethoxy)-5-methoxyphenyl]methyl]acetamide is sourced from PubChem (CID 44622012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).