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'}

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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).