2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid

C17H22N2O2 — CID 22987134

IUPAC2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid
SMILESCc1nccn1CCCCc1ccccc1C(C)C(=O)O
InChIInChI=1S/C17H22N2O2/c1-13(17(20)21)16-9-4-3-7-15(16)8-5-6-11-19-12-10-18-14(19)2/h3-4,7,9-10,12-13H,5-6,8,11H2,1-2H3,(H,20,21)
InChIKeyJLGINMMBZBFBQN-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.40
Rot. Bonds7

About 2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid

2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid (PubChem CID 22987134) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid
PubChem CID22987134
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid
SMILESCc1nccn1CCCCc1ccccc1C(C)C(=O)O
InChIInChI=1S/C17H22N2O2/c1-13(17(20)21)16-9-4-3-7-15(16)8-5-6-11-19-12-10-18-14(19)2/h3-4,7,9-10,12-13H,5-6,8,11H2,1-2H3,(H,20,21)
InChIKeyJLGINMMBZBFBQN-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid?
The IUPAC name of 2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid (CID 22987134) is 2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid?
The canonical SMILES for 2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid is Cc1nccn1CCCCc1ccccc1C(C)C(=O)O.
What is the InChIKey of 2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid?
The InChIKey is JLGINMMBZBFBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13(17(20)21)16-9-4-3-7-15(16)8-5-6-11-19-12-10-18-14(19)2/h3-4,7,9-10,12-13H,5-6,8,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid?
2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid has a molecular weight of 286.38 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoic acid is sourced from PubChem (CID 22987134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).