methyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate

C21H25N3O4 — CID 18918268

IUPACmethyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)CN2CCN(c3ccncc3)CC2)cc1C
InChIInChI=1S/C21H25N3O4/c1-16-13-17(3-4-20(16)28-15-21(26)27-2)19(25)14-23-9-11-24(12-10-23)18-5-7-22-8-6-18/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyJGHRJYQALXOYHS-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.95
Rot. Bonds7

About methyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate

methyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate (PubChem CID 18918268) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate
PubChem CID18918268
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namemethyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)CN2CCN(c3ccncc3)CC2)cc1C
InChIInChI=1S/C21H25N3O4/c1-16-13-17(3-4-20(16)28-15-21(26)27-2)19(25)14-23-9-11-24(12-10-23)18-5-7-22-8-6-18/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyJGHRJYQALXOYHS-UHFFFAOYSA-N
XLogP1.95
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
CID 18918578
2-[2-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
CID 18918247
N-methyl-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetamide
CID 18918579
[2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate
CID 19030688
ethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate
CID 18918412
2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
CID 18924090
2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]acetic acid
CID 18918340
2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid
CID 18918526
2-(4-ethylpiperazin-1-yl)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 93192549
1-(4-methylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 51363194
1-[3-methyl-4-(2-methylpropoxy)phenyl]-2-morpholin-4-ylethanone
CID 82051495
2-(4-chloro-2-methylphenoxy)-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]acetamide
CID 170861952

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate (CID 18918268) is methyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate is COC(=O)COc1ccc(C(=O)CN2CCN(c3ccncc3)CC2)cc1C.
What is the InChIKey of methyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate?
The InChIKey is JGHRJYQALXOYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-16-13-17(3-4-20(16)28-15-21(26)27-2)19(25)14-23-9-11-24(12-10-23)18-5-7-22-8-6-18/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of methyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate?
methyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate has a molecular weight of 383.45 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate is sourced from PubChem (CID 18918268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).