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

C22H27N3O3 — CID 18918477

IUPACmethyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate
SMILESC=CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)OC
InChIInChI=1S/C22H27N3O3/c1-3-18(16-22(26)27-2)17-28-21-6-4-19(5-7-21)24-12-14-25(15-13-24)20-8-10-23-11-9-20/h3-11,18H,1,12-17H2,2H3
InChIKeyOPGURIUSZMSHMA-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.15
Rot. Bonds8

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

methyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate (PubChem CID 18918477) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate
PubChem CID18918477
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate
SMILESC=CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)OC
InChIInChI=1S/C22H27N3O3/c1-3-18(16-22(26)27-2)17-28-21-6-4-19(5-7-21)24-12-14-25(15-13-24)20-8-10-23-11-9-20/h3-11,18H,1,12-17H2,2H3
InChIKeyOPGURIUSZMSHMA-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate
CID 70081911
methyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate
CID 70081912
methyl 2-amino-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 18918214
methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
CID 18918309
3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid
CID 57312940
N-(4-ethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986398
bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate
CID 67706366
methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
CID 67665335
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
CID 18918271
3-[(4-bromophenoxy)methyl]pent-4-enoic acid
CID 70077242
N-methyl-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetamide
CID 18918579

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate?
The IUPAC name of methyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate (CID 18918477) is methyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate.
What is the SMILES notation for methyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate?
The canonical SMILES for methyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate is C=CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)OC.
What is the InChIKey of methyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate?
The InChIKey is OPGURIUSZMSHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-18(16-22(26)27-2)17-28-21-6-4-19(5-7-21)24-12-14-25(15-13-24)20-8-10-23-11-9-20/h3-11,18H,1,12-17H2,2H3.
What are the key properties of methyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate?
methyl 3-[[4-(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-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate is sourced from PubChem (CID 18918477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).