2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid

C30H33N5O4 — CID 72722634

IUPAC2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid
SMILESCOc1ccc(-c2ccccc2CN2CCN(Cc3cn(Cc4cccc(OCC(=O)O)c4)nn3)CC2)cc1
InChIInChI=1S/C30H33N5O4/c1-38-27-11-9-24(10-12-27)29-8-3-2-6-25(29)19-33-13-15-34(16-14-33)20-26-21-35(32-31-26)18-23-5-4-7-28(17-23)39-22-30(36)37/h2-12,17,21H,13-16,18-20,22H2,1H3,(H,36,37)
InChIKeyGCKWXKNUFYKLCO-UHFFFAOYSA-N
MW527.63 g/mol
LogP3.78
Rot. Bonds11

About 2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid

2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid (PubChem CID 72722634) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid
PubChem CID72722634
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Name2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid
SMILESCOc1ccc(-c2ccccc2CN2CCN(Cc3cn(Cc4cccc(OCC(=O)O)c4)nn3)CC2)cc1
InChIInChI=1S/C30H33N5O4/c1-38-27-11-9-24(10-12-27)29-8-3-2-6-25(29)19-33-13-15-34(16-14-33)20-26-21-35(32-31-26)18-23-5-4-7-28(17-23)39-22-30(36)37/h2-12,17,21H,13-16,18-20,22H2,1H3,(H,36,37)
InChIKeyGCKWXKNUFYKLCO-UHFFFAOYSA-N
XLogP3.78
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid
CID 72723901
(4-benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
N-[2-(1-benzyltriazol-4-yl)propan-2-yl]-2-(4-methoxyphenyl)-6-methylbenzamide
CID 102128116
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone
CID 2965435
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761
2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 24831401
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488
N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193895

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid (CID 72722634) is 2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid is COc1ccc(-c2ccccc2CN2CCN(Cc3cn(Cc4cccc(OCC(=O)O)c4)nn3)CC2)cc1.
What is the InChIKey of 2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is GCKWXKNUFYKLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-38-27-11-9-24(10-12-27)29-8-3-2-6-25(29)19-33-13-15-34(16-14-33)20-26-21-35(32-31-26)18-23-5-4-7-28(17-23)39-22-30(36)37/h2-12,17,21H,13-16,18-20,22H2,1H3,(H,36,37).
What are the key properties of 2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid?
2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 527.63 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 72722634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).