3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid

C14H18N2O2 — CID 117368028

IUPAC3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(N2C=NCC2)cc1)C(=O)O
InChIInChI=1S/C14H18N2O2/c1-14(2,13(17)18)9-11-3-5-12(6-4-11)16-8-7-15-10-16/h3-6,10H,7-9H2,1-2H3,(H,17,18)
InChIKeyNOGOGICZIKTSHP-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.19
Rot. Bonds4

About 3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid

3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117368028) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID117368028
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(N2C=NCC2)cc1)C(=O)O
InChIInChI=1S/C14H18N2O2/c1-14(2,13(17)18)9-11-3-5-12(6-4-11)16-8-7-15-10-16/h3-6,10H,7-9H2,1-2H3,(H,17,18)
InChIKeyNOGOGICZIKTSHP-UHFFFAOYSA-N
XLogP2.19
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4,5-dihydroimidazol-1-yl)phenyl]acetyl chloride
CID 86734599
2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid
CID 117469217
2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
CID 3354333
2,2-dimethyl-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 82290776
3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 167923652
2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117442861
3-(4-cyclobutylphenyl)-2,2-dimethylpropanoic acid
CID 117336660
2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid
CID 117487186
3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
CID 138111814
2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid
CID 117467737
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484
3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117321762

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid (CID 117368028) is 3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(N2C=NCC2)cc1)C(=O)O.
What is the InChIKey of 3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is NOGOGICZIKTSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,13(17)18)9-11-3-5-12(6-4-11)16-8-7-15-10-16/h3-6,10H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid?
3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117368028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).