ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate

C27H31N3O4 — CID 18403871

IUPACethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(CN2CCN(c3ccccn3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H31N3O4/c1-2-32-27(31)21-34-25-18-23(11-12-24(25)33-20-22-8-4-3-5-9-22)19-29-14-16-30(17-15-29)26-10-6-7-13-28-26/h3-13,18H,2,14-17,19-21H2,1H3
InChIKeyJUXZLJQATVZANO-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.92
Rot. Bonds10

About ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate

ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate (PubChem CID 18403871) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate
PubChem CID18403871
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Nameethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(CN2CCN(c3ccccn3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H31N3O4/c1-2-32-27(31)21-34-25-18-23(11-12-24(25)33-20-22-8-4-3-5-9-22)19-29-14-16-30(17-15-29)26-10-6-7-13-28-26/h3-13,18H,2,14-17,19-21H2,1H3
InChIKeyJUXZLJQATVZANO-UHFFFAOYSA-N
XLogP3.92
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate (CID 18403871) is ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate is CCOC(=O)COc1cc(CN2CCN(c3ccccn3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate?
The InChIKey is JUXZLJQATVZANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-2-32-27(31)21-34-25-18-23(11-12-24(25)33-20-22-8-4-3-5-9-22)19-29-14-16-30(17-15-29)26-10-6-7-13-28-26/h3-13,18H,2,14-17,19-21H2,1H3.
What are the key properties of ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate?
ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate has a molecular weight of 461.56 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate is sourced from PubChem (CID 18403871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).