4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid

C17H26N2O2 — CID 117469350

IUPAC4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid
SMILESCC(C)N1CCN(c2cccc(CCCC(=O)O)c2)CC1
InChIInChI=1S/C17H26N2O2/c1-14(2)18-9-11-19(12-10-18)16-7-3-5-15(13-16)6-4-8-17(20)21/h3,5,7,13-14H,4,6,8-12H2,1-2H3,(H,20,21)
InChIKeyFSHXDYCPHRIMOA-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.62
Rot. Bonds6

About 4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid

4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid (PubChem CID 117469350) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid
PubChem CID117469350
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid
SMILESCC(C)N1CCN(c2cccc(CCCC(=O)O)c2)CC1
InChIInChI=1S/C17H26N2O2/c1-14(2)18-9-11-19(12-10-18)16-7-3-5-15(13-16)6-4-8-17(20)21/h3,5,7,13-14H,4,6,8-12H2,1-2H3,(H,20,21)
InChIKeyFSHXDYCPHRIMOA-UHFFFAOYSA-N
XLogP2.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid?
The IUPAC name of 4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid (CID 117469350) is 4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid?
The canonical SMILES for 4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid is CC(C)N1CCN(c2cccc(CCCC(=O)O)c2)CC1.
What is the InChIKey of 4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid?
The InChIKey is FSHXDYCPHRIMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14(2)18-9-11-19(12-10-18)16-7-3-5-15(13-16)6-4-8-17(20)21/h3,5,7,13-14H,4,6,8-12H2,1-2H3,(H,20,21).
What are the key properties of 4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid?
4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 117469350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).