5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid

C22H26N4O6 — CID 166325884

IUPAC5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid
SMILESCOc1ccccc1CCN(C)C(=O)C(C)OCc1cn(Cc2ccc(C(=O)O)o2)nn1
InChIInChI=1S/C22H26N4O6/c1-15(21(27)25(2)11-10-16-6-4-5-7-19(16)30-3)31-14-17-12-26(24-23-17)13-18-8-9-20(32-18)22(28)29/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,28,29)
InChIKeySCMBDMZKWAVYQV-UHFFFAOYSA-N
MW442.47 g/mol
LogP2.23
Rot. Bonds11

About 5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid

5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 166325884) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is 5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid
PubChem CID166325884
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid
SMILESCOc1ccccc1CCN(C)C(=O)C(C)OCc1cn(Cc2ccc(C(=O)O)o2)nn1
InChIInChI=1S/C22H26N4O6/c1-15(21(27)25(2)11-10-16-6-4-5-7-19(16)30-3)31-14-17-12-26(24-23-17)13-18-8-9-20(32-18)22(28)29/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,28,29)
InChIKeySCMBDMZKWAVYQV-UHFFFAOYSA-N
XLogP2.23
TPSA119.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[2-(2-methoxyphenyl)ethyl]furan-2-carboxylic acid
CID 23148945
5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid
CID 82211886
N-[2-(2-methoxyphenyl)ethyl]-N,2-dimethyl-3-(methylamino)propanamide
CID 119776514
N-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide
CID 166345082
2-(4-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-N-methylacetamide
CID 110287852
2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid
CID 115170477
N-[2-(4-fluorophenyl)ethyl]-5-[(2-methoxyphenoxy)methyl]-N-methylfuran-2-carboxamide
CID 86832598
2-cyano-N-[2-(2-methoxyphenyl)ethyl]-N-methylbutanamide
CID 115188455
N-[2-(2-methoxyphenyl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide
CID 110626933
3-amino-N-[2-(2-methoxyphenyl)ethyl]-N-methylpyrazine-2-carboxamide
CID 119121687
3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460776
2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol
CID 112718418

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid (CID 166325884) is 5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid is COc1ccccc1CCN(C)C(=O)C(C)OCc1cn(Cc2ccc(C(=O)O)o2)nn1.
What is the InChIKey of 5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is SCMBDMZKWAVYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-15(21(27)25(2)11-10-16-6-4-5-7-19(16)30-3)31-14-17-12-26(24-23-17)13-18-8-9-20(32-18)22(28)29/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,28,29).
What are the key properties of 5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid?
5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 442.47 g/mol, XLogP of 2.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 166325884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).