3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid

C14H16N2O2 — CID 82385749

IUPAC3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid
SMILESCn1ccnc1C(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C14H16N2O2/c1-16-8-7-15-14(16)12(10-13(17)18)9-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3,(H,17,18)
InChIKeyZSZMSVLDNHAQBU-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.22
Rot. Bonds5

About 3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid

3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid (PubChem CID 82385749) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid
PubChem CID82385749
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid
SMILESCn1ccnc1C(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C14H16N2O2/c1-16-8-7-15-14(16)12(10-13(17)18)9-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3,(H,17,18)
InChIKeyZSZMSVLDNHAQBU-UHFFFAOYSA-N
XLogP2.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-(1-methylimidazol-2-yl)-2-phenylethanamine
CID 63976862
3-[1-(dimethylsulfamoyl)imidazol-2-yl]-4-(2-hydroxyphenyl)butanoic acid
CID 70115511
3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82486458
N-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-1H-indole-2-carboxamide
CID 54006478
3-(3-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82484426
(2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide
CID 15837349
1-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 138049729
methyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate
CID 11244541
methyl (3S,4S)-3-methyl-4-(1-methylimidazol-2-yl)sulfinyl-5-phenylpentanoate
CID 102242972
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
1-(1-ethylimidazol-2-yl)-2-phenylethanol
CID 63976496
N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-2-phenylmethoxyacetamide
CID 125443273

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid?
The IUPAC name of 3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid (CID 82385749) is 3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid?
The canonical SMILES for 3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid is Cn1ccnc1C(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid?
The InChIKey is ZSZMSVLDNHAQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-16-8-7-15-14(16)12(10-13(17)18)9-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3,(H,17,18).
What are the key properties of 3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid?
3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid is sourced from PubChem (CID 82385749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).