5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid

C17H26N2O2 — CID 134509442

IUPAC5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid
SMILESCc1ccc(CN2CCNCC2)c(CCCCC(=O)O)c1
InChIInChI=1S/C17H26N2O2/c1-14-6-7-16(13-19-10-8-18-9-11-19)15(12-14)4-2-3-5-17(20)21/h6-7,12,18H,2-5,8-11,13H2,1H3,(H,20,21)
InChIKeyAXCKGURGFGUOOW-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.20
Rot. Bonds7

About 5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid

5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid (PubChem CID 134509442) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid
PubChem CID134509442
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid
SMILESCc1ccc(CN2CCNCC2)c(CCCCC(=O)O)c1
InChIInChI=1S/C17H26N2O2/c1-14-6-7-16(13-19-10-8-18-9-11-19)15(12-14)4-2-3-5-17(20)21/h6-7,12,18H,2-5,8-11,13H2,1H3,(H,20,21)
InChIKeyAXCKGURGFGUOOW-UHFFFAOYSA-N
XLogP2.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2-ethyl-5-methylphenyl)methyl]piperazine
CID 117311481
2-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 130455530
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid
CID 139427918
tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate
CID 134509441
4-(2-fluoro-5-methylphenyl)butanoic acid
CID 83698985
4-(5-methyl-2-propoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83933517
1-[[2-(difluoromethyl)-5-methylphenyl]methyl]piperazine
CID 84701977
4-(2-ethoxy-5-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 83933648
1-[(2-ethylphenyl)methyl]piperazine
CID 62415674
1-[3-(2-bromo-4-methylphenyl)propyl]piperazine
CID 82308191
1-[(2-ethoxy-5-methylphenyl)methyl]piperazine
CID 82263437

Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid?
The IUPAC name of 5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid (CID 134509442) is 5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid.
What is the SMILES notation for 5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid?
The canonical SMILES for 5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid is Cc1ccc(CN2CCNCC2)c(CCCCC(=O)O)c1.
What is the InChIKey of 5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid?
The InChIKey is AXCKGURGFGUOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14-6-7-16(13-19-10-8-18-9-11-19)15(12-14)4-2-3-5-17(20)21/h6-7,12,18H,2-5,8-11,13H2,1H3,(H,20,21).
What are the key properties of 5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid?
5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid is sourced from PubChem (CID 134509442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).