ethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate

C21H25N3O3 — CID 70079176

IUPACethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate
SMILESCCOC(=O)/C=C/COc1ccccc1N1CCN(c2ccncc2)CC1
InChIInChI=1S/C21H25N3O3/c1-2-26-21(25)8-5-17-27-20-7-4-3-6-19(20)24-15-13-23(14-16-24)18-9-11-22-12-10-18/h3-12H,2,13-17H2,1H3/b8-5+
InChIKeyQBAPPFGBPYUISA-VMPITWQZSA-N
MW367.45 g/mol
LogP2.91
Rot. Bonds7

About ethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate

ethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate (PubChem CID 70079176) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate
PubChem CID70079176
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Nameethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate
SMILESCCOC(=O)/C=C/COc1ccccc1N1CCN(c2ccncc2)CC1
InChIInChI=1S/C21H25N3O3/c1-2-26-21(25)8-5-17-27-20-7-4-3-6-19(20)24-15-13-23(14-16-24)18-9-11-22-12-10-18/h3-12H,2,13-17H2,1H3/b8-5+
InChIKeyQBAPPFGBPYUISA-VMPITWQZSA-N
XLogP2.91
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 70080519
ethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 70079705
ethyl (E)-4-(2-acetylphenoxy)but-2-enoate
CID 117061834
methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate
CID 70081911
(4R)-1-(2-ethoxyphenyl)-4-(4-pyridin-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9254687
ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate
CID 135012224
ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate
CID 11323726
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboxamide
CID 127042300
ethyl 4-(4-pyridin-4-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 133277711
ethyl 4-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-pyridinyl]oxy]but-2-enoate
CID 68635048
ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate
CID 174358331
(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]propanamide
CID 8691494

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate (CID 70079176) is ethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate is CCOC(=O)/C=C/COc1ccccc1N1CCN(c2ccncc2)CC1.
What is the InChIKey of ethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate?
The InChIKey is QBAPPFGBPYUISA-VMPITWQZSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-26-21(25)8-5-17-27-20-7-4-3-6-19(20)24-15-13-23(14-16-24)18-9-11-22-12-10-18/h3-12H,2,13-17H2,1H3/b8-5+.
What are the key properties of ethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate?
ethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate has a molecular weight of 367.45 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate is sourced from PubChem (CID 70079176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).