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

C22H27N3O3 — CID 70081912

IUPACmethyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate
SMILESC=CC(C)C(Oc1ccc(N2CCN(c3ccncc3)CC2)cc1)C(=O)OC
InChIInChI=1S/C22H27N3O3/c1-4-17(2)21(22(26)27-3)28-20-7-5-18(6-8-20)24-13-15-25(16-14-24)19-9-11-23-12-10-19/h4-12,17,21H,1,13-16H2,2-3H3
InChIKeyNYCZKJNIEZWCPY-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.15
Rot. Bonds7

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

methyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate (PubChem CID 70081912) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate
PubChem CID70081912
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate
SMILESC=CC(C)C(Oc1ccc(N2CCN(c3ccncc3)CC2)cc1)C(=O)OC
InChIInChI=1S/C22H27N3O3/c1-4-17(2)21(22(26)27-3)28-20-7-5-18(6-8-20)24-13-15-25(16-14-24)19-9-11-23-12-10-19/h4-12,17,21H,1,13-16H2,2-3H3
InChIKeyNYCZKJNIEZWCPY-UHFFFAOYSA-N
XLogP3.15
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate
CID 18918477
ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 18924131
methyl 2-amino-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 18918214
ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate
CID 174358331
3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid
CID 57312940
methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 70080374
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 (2R,3S)-3-methyl-2-(pyridine-4-carbonylamino)pent-4-enoate
CID 97256626
methyl 3-[[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate
CID 70081911
N-(3-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113113577
(4-methoxyphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077716

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate?
The IUPAC name of methyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate (CID 70081912) is methyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate.
What is the SMILES notation for methyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate?
The canonical SMILES for methyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate is C=CC(C)C(Oc1ccc(N2CCN(c3ccncc3)CC2)cc1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate?
The InChIKey is NYCZKJNIEZWCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-17(2)21(22(26)27-3)28-20-7-5-18(6-8-20)24-13-15-25(16-14-24)19-9-11-23-12-10-19/h4-12,17,21H,1,13-16H2,2-3H3.
What are the key properties of methyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate?
methyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate has a molecular weight of 381.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate is sourced from PubChem (CID 70081912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).