methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate

C26H29N3O3 — CID 70080374

IUPACmethyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
SMILESCCC(Oc1ccc(N2CCN(c3ccncc3)CC2)c(-c2ccccc2)c1)C(=O)OC
InChIInChI=1S/C26H29N3O3/c1-3-25(26(30)31-2)32-22-9-10-24(23(19-22)20-7-5-4-6-8-20)29-17-15-28(16-18-29)21-11-13-27-14-12-21/h4-14,19,25H,3,15-18H2,1-2H3
InChIKeyZHUKWSNADGQWDM-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.41
Rot. Bonds7

About methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate

methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate (PubChem CID 70080374) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
PubChem CID70080374
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Namemethyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
SMILESCCC(Oc1ccc(N2CCN(c3ccncc3)CC2)c(-c2ccccc2)c1)C(=O)OC
InChIInChI=1S/C26H29N3O3/c1-3-25(26(30)31-2)32-22-9-10-24(23(19-22)20-7-5-4-6-8-20)29-17-15-28(16-18-29)21-11-13-27-14-12-21/h4-14,19,25H,3,15-18H2,1-2H3
InChIKeyZHUKWSNADGQWDM-UHFFFAOYSA-N
XLogP4.41
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
The IUPAC name of methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate (CID 70080374) is methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate.
What is the SMILES notation for methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
The canonical SMILES for methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate is CCC(Oc1ccc(N2CCN(c3ccncc3)CC2)c(-c2ccccc2)c1)C(=O)OC.
What is the InChIKey of methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
The InChIKey is ZHUKWSNADGQWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-3-25(26(30)31-2)32-22-9-10-24(23(19-22)20-7-5-4-6-8-20)29-17-15-28(16-18-29)21-11-13-27-14-12-21/h4-14,19,25H,3,15-18H2,1-2H3.
What are the key properties of methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate?
methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate has a molecular weight of 431.54 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-phenyl-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate is sourced from PubChem (CID 70080374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).