2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid

C14H16N2O2 — CID 114994251

IUPAC2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid
SMILESCCC(C(=O)O)(c1ccccc1)n1ccnc1C
InChIInChI=1S/C14H16N2O2/c1-3-14(13(17)18,12-7-5-4-6-8-12)16-10-9-15-11(16)2/h4-10H,3H2,1-2H3,(H,17,18)
InChIKeyKWLPCXKIRPDTMW-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.43
Rot. Bonds4

About 2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid

2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid (PubChem CID 114994251) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid
PubChem CID114994251
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid
SMILESCCC(C(=O)O)(c1ccccc1)n1ccnc1C
InChIInChI=1S/C14H16N2O2/c1-3-14(13(17)18,12-7-5-4-6-8-12)16-10-9-15-11(16)2/h4-10H,3H2,1-2H3,(H,17,18)
InChIKeyKWLPCXKIRPDTMW-UHFFFAOYSA-N
XLogP2.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylimidazol-1-yl)-2-propylpentanoic acid
CID 114987537
2-phenyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803457
2-imidazol-1-yl-2-phenylpentanoic acid
CID 114994268
2,5-dimethyl-2-(2-methylimidazol-1-yl)hexanoic acid
CID 114987536
1-ethyl-2-methylimidazole;2,2,2-trifluoroacetic acid
CID 171928929
4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide;hydrobromide
CID 74221652
2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid
CID 114989653
1-(1-ethylimidazol-2-yl)-2-methyl-2-phenylpropan-1-one
CID 63975640
4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide;phosphoric acid
CID 66846935
4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide;sulfuric acid
CID 74221742
(1-tritylimidazol-2-yl)methanol
CID 11131622
2-methyl-2-[2-(2-methylimidazol-1-yl)ethylamino]butanoic acid
CID 79789629

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid?
The IUPAC name of 2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid (CID 114994251) is 2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid.
What is the SMILES notation for 2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid?
The canonical SMILES for 2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid is CCC(C(=O)O)(c1ccccc1)n1ccnc1C.
What is the InChIKey of 2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid?
The InChIKey is KWLPCXKIRPDTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-14(13(17)18,12-7-5-4-6-8-12)16-10-9-15-11(16)2/h4-10H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid?
2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazol-1-yl)-2-phenylbutanoic acid is sourced from PubChem (CID 114994251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).