3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid

C26H29N3O3 — CID 57312940

IUPAC3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid
SMILESCC(Oc1ccc(N2CCN(c3ccncc3)CC2)cc1)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C26H29N3O3/c1-20(25(19-26(30)31)21-5-3-2-4-6-21)32-24-9-7-22(8-10-24)28-15-17-29(18-16-28)23-11-13-27-14-12-23/h2-14,20,25H,15-19H2,1H3,(H,30,31)
InChIKeyNVKFTWIJYCKJOM-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.43
Rot. Bonds8

About 3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid

3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid (PubChem CID 57312940) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid.

Molecular Properties

Compound Name3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid
PubChem CID57312940
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid
SMILESCC(Oc1ccc(N2CCN(c3ccncc3)CC2)cc1)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C26H29N3O3/c1-20(25(19-26(30)31)21-5-3-2-4-6-21)32-24-9-7-22(8-10-24)28-15-17-29(18-16-28)23-11-13-27-14-12-23/h2-14,20,25H,15-19H2,1H3,(H,30,31)
InChIKeyNVKFTWIJYCKJOM-UHFFFAOYSA-N
XLogP4.43
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methyl-4-phenyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 18924131
ethyl 3-methyl-2-phenoxy-4-(4-pyridin-4-ylpiperazin-1-yl)butanoate
CID 174358331
methyl 3-methyl-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pent-4-enoate
CID 70081912
2-hydroxy-2-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 110879969
4-methyl-3-phenylpentanoic acid
CID 3249521
methyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate
CID 18918477
ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 70080519
2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid
CID 70110345
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
CID 113077730
4-(4-methoxyphenyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988796
methyl 2-amino-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 18918214

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid?
The IUPAC name of 3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid (CID 57312940) is 3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid.
What is the SMILES notation for 3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid?
The canonical SMILES for 3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid is CC(Oc1ccc(N2CCN(c3ccncc3)CC2)cc1)C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid?
The InChIKey is NVKFTWIJYCKJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-20(25(19-26(30)31)21-5-3-2-4-6-21)32-24-9-7-22(8-10-24)28-15-17-29(18-16-28)23-11-13-27-14-12-23/h2-14,20,25H,15-19H2,1H3,(H,30,31).
What are the key properties of 3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid?
3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid has a molecular weight of 431.54 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]pentanoic acid is sourced from PubChem (CID 57312940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).