2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid

C21H24N4O4 — CID 166300224

IUPAC2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid
SMILESCOc1ccc(CN(C)Cc2cn(CCOc3ccccc3C(=O)O)nn2)cc1
InChIInChI=1S/C21H24N4O4/c1-24(13-16-7-9-18(28-2)10-8-16)14-17-15-25(23-22-17)11-12-29-20-6-4-3-5-19(20)21(26)27/h3-10,15H,11-14H2,1-2H3,(H,26,27)
InChIKeyGODIVHFXNVSDEI-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.70
Rot. Bonds10

About 2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid

2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid (PubChem CID 166300224) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid
PubChem CID166300224
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid
SMILESCOc1ccc(CN(C)Cc2cn(CCOc3ccccc3C(=O)O)nn2)cc1
InChIInChI=1S/C21H24N4O4/c1-24(13-16-7-9-18(28-2)10-8-16)14-17-15-25(23-22-17)11-12-29-20-6-4-3-5-19(20)21(26)27/h3-10,15H,11-14H2,1-2H3,(H,26,27)
InChIKeyGODIVHFXNVSDEI-UHFFFAOYSA-N
XLogP2.70
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 61418111
1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone
CID 62055303
2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 40777939
2-[2-[4-(dimethylsulfamoyl)pyrazol-1-yl]ethoxy]benzoic acid
CID 138001967
2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid
CID 43532400
2-[2-(3-methoxyphenoxy)ethoxy]benzoic acid
CID 20990666
N-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 155554926
N-[(4-methoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 134791729
2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919
[1-[2-[(4-methoxyphenyl)methoxy]ethyl]triazol-4-yl]methanamine
CID 62456677
4-[[[1-(cyclopropylmethyl)triazol-4-yl]methyl-methylamino]methyl]-2-methoxyphenol
CID 166235389
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid
CID 63726897

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid (CID 166300224) is 2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid is COc1ccc(CN(C)Cc2cn(CCOc3ccccc3C(=O)O)nn2)cc1.
What is the InChIKey of 2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid?
The InChIKey is GODIVHFXNVSDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-24(13-16-7-9-18(28-2)10-8-16)14-17-15-25(23-22-17)11-12-29-20-6-4-3-5-19(20)21(26)27/h3-10,15H,11-14H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid?
2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid has a molecular weight of 396.45 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 166300224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).