ethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate

C22H27N3O5 — CID 18918412

IUPACethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CN2CCN(c3ccncc3)CC2)c(OC)c1
InChIInChI=1S/C22H27N3O5/c1-3-29-22(27)16-30-18-4-5-19(21(14-18)28-2)20(26)15-24-10-12-25(13-11-24)17-6-8-23-9-7-17/h4-9,14H,3,10-13,15-16H2,1-2H3
InChIKeySFYPOCTVRNOZJG-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.04
Rot. Bonds9

About ethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate

ethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate (PubChem CID 18918412) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate
PubChem CID18918412
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Nameethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CN2CCN(c3ccncc3)CC2)c(OC)c1
InChIInChI=1S/C22H27N3O5/c1-3-29-22(27)16-30-18-4-5-19(21(14-18)28-2)20(26)15-24-10-12-25(13-11-24)17-6-8-23-9-7-17/h4-9,14H,3,10-13,15-16H2,1-2H3
InChIKeySFYPOCTVRNOZJG-UHFFFAOYSA-N
XLogP2.04
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate (CID 18918412) is ethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=O)CN2CCN(c3ccncc3)CC2)c(OC)c1.
What is the InChIKey of ethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate?
The InChIKey is SFYPOCTVRNOZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-3-29-22(27)16-30-18-4-5-19(21(14-18)28-2)20(26)15-24-10-12-25(13-11-24)17-6-8-23-9-7-17/h4-9,14H,3,10-13,15-16H2,1-2H3.
What are the key properties of ethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate?
ethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate has a molecular weight of 413.47 g/mol, XLogP of 2.04, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate is sourced from PubChem (CID 18918412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).