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

C28H33N3O3 — CID 70079705

IUPACethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
SMILESCCOC(=O)CC(COc1ccccc1N1CCN(c2ccncc2)CC1)Cc1ccccc1
InChIInChI=1S/C28H33N3O3/c1-2-33-28(32)21-24(20-23-8-4-3-5-9-23)22-34-27-11-7-6-10-26(27)31-18-16-30(17-19-31)25-12-14-29-15-13-25/h3-15,24H,2,16-22H2,1H3
InChIKeyMCFSDNXPEVECQU-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.60
Rot. Bonds10

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

ethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate (PubChem CID 70079705) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is ethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
PubChem CID70079705
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Nameethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
SMILESCCOC(=O)CC(COc1ccccc1N1CCN(c2ccncc2)CC1)Cc1ccccc1
InChIInChI=1S/C28H33N3O3/c1-2-33-28(32)21-24(20-23-8-4-3-5-9-23)22-34-27-11-7-6-10-26(27)31-18-16-30(17-19-31)25-12-14-29-15-13-25/h3-15,24H,2,16-22H2,1H3
InChIKeyMCFSDNXPEVECQU-UHFFFAOYSA-N
XLogP4.60
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 70080519
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
4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid
CID 67053278
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
(4R)-1-(2-ethoxyphenyl)-4-(4-pyridin-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9254687
ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate
CID 21462657
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346325
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
ethyl 4-(4-pyridin-4-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 133277711
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
The IUPAC name of ethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate (CID 70079705) is ethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate.
What is the SMILES notation for ethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
The canonical SMILES for ethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate is CCOC(=O)CC(COc1ccccc1N1CCN(c2ccncc2)CC1)Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
The InChIKey is MCFSDNXPEVECQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-2-33-28(32)21-24(20-23-8-4-3-5-9-23)22-34-27-11-7-6-10-26(27)31-18-16-30(17-19-31)25-12-14-29-15-13-25/h3-15,24H,2,16-22H2,1H3.
What are the key properties of ethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
ethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate has a molecular weight of 459.59 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate is sourced from PubChem (CID 70079705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).