methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate

C22H27N3O3 — CID 70081911

IUPACmethyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate
SMILESC=CC(COc1ccccc1N1CCN(c2ccncc2)CC1)CC(=O)OC
InChIInChI=1S/C22H27N3O3/c1-3-18(16-22(26)27-2)17-28-21-7-5-4-6-20(21)25-14-12-24(13-15-25)19-8-10-23-11-9-19/h3-11,18H,1,12-17H2,2H3
InChIKeyUZNCJGWVPXSVCI-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.15
Rot. Bonds8

About methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate

methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate (PubChem CID 70081911) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate
PubChem CID70081911
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate
SMILESC=CC(COc1ccccc1N1CCN(c2ccncc2)CC1)CC(=O)OC
InChIInChI=1S/C22H27N3O3/c1-3-18(16-22(26)27-2)17-28-21-7-5-4-6-20(21)25-14-12-24(13-15-25)19-8-10-23-11-9-19/h3-11,18H,1,12-17H2,2H3
InChIKeyUZNCJGWVPXSVCI-UHFFFAOYSA-N
XLogP3.15
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate
CID 18918477
ethyl 3-benzyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 70079705
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-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate
CID 70081912
(4R)-1-(2-ethoxyphenyl)-4-(4-pyridin-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9254687
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-methylbutanamide
CID 112984474
4-[2-[2-(methanesulfonamido)propoxy]phenyl]piperazine-1-carboxylic acid
CID 18436761
bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate
CID 67706366
methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 70080374
[4-(2-ethoxyphenyl)piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 134062153
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]acetamide
CID 44590474

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate?
The IUPAC name of methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate (CID 70081911) is methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate.
What is the SMILES notation for methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate?
The canonical SMILES for methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate is C=CC(COc1ccccc1N1CCN(c2ccncc2)CC1)CC(=O)OC.
What is the InChIKey of methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate?
The InChIKey is UZNCJGWVPXSVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-18(16-22(26)27-2)17-28-21-7-5-4-6-20(21)25-14-12-24(13-15-25)19-8-10-23-11-9-19/h3-11,18H,1,12-17H2,2H3.
What are the key properties of methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate?
methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate has a molecular weight of 381.48 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate is sourced from PubChem (CID 70081911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).