ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate

C21H27N3O3 — CID 70080519

IUPACethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
SMILESCCOC(=O)CC(C)Oc1ccccc1N1CCN(c2ccncc2)CC1
InChIInChI=1S/C21H27N3O3/c1-3-26-21(25)16-17(2)27-20-7-5-4-6-19(20)24-14-12-23(13-15-24)18-8-10-22-11-9-18/h4-11,17H,3,12-16H2,1-2H3
InChIKeyRSBDSVAPXNESMP-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.13
Rot. Bonds7

About ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate

ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate (PubChem CID 70080519) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
PubChem CID70080519
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nameethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
SMILESCCOC(=O)CC(C)Oc1ccccc1N1CCN(c2ccncc2)CC1
InChIInChI=1S/C21H27N3O3/c1-3-26-21(25)16-17(2)27-20-7-5-4-6-19(20)24-14-12-23(13-15-24)18-8-10-22-11-9-18/h4-11,17H,3,12-16H2,1-2H3
InChIKeyRSBDSVAPXNESMP-UHFFFAOYSA-N
XLogP3.13
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 70079705
ethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate
CID 70079176
methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate
CID 70081911
ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 18924131
ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate
CID 21462657
ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate
CID 174358331
ethyl 3-[2-(2-phenylphenyl)phenoxy]butanoate
CID 91197703
methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 70080374
(4R)-1-(2-ethoxyphenyl)-4-(4-pyridin-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9254687
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]propanamide
CID 8691494

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
The IUPAC name of ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate (CID 70080519) is ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate.
What is the SMILES notation for ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
The canonical SMILES for ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate is CCOC(=O)CC(C)Oc1ccccc1N1CCN(c2ccncc2)CC1.
What is the InChIKey of ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
The InChIKey is RSBDSVAPXNESMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-26-21(25)16-17(2)27-20-7-5-4-6-19(20)24-14-12-23(13-15-24)18-8-10-22-11-9-18/h4-11,17H,3,12-16H2,1-2H3.
What are the key properties of ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate has a molecular weight of 369.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate is sourced from PubChem (CID 70080519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).