4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid

C15H18N2O2 — CID 81009407

IUPAC4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid
SMILESCCn1ccnc1CCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H18N2O2/c1-2-17-11-10-16-14(17)9-8-13(15(18)19)12-6-4-3-5-7-12/h3-7,10-11,13H,2,8-9H2,1H3,(H,18,19)
InChIKeyZXKDWWGSDUXUOM-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.70
Rot. Bonds6

About 4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid

4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid (PubChem CID 81009407) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid
PubChem CID81009407
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid
SMILESCCn1ccnc1CCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H18N2O2/c1-2-17-11-10-16-14(17)9-8-13(15(18)19)12-6-4-3-5-7-12/h3-7,10-11,13H,2,8-9H2,1H3,(H,18,19)
InChIKeyZXKDWWGSDUXUOM-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-ethylimidazol-2-yl)-2-phenylbutan-1-one
CID 114972994
4-(1-ethylimidazol-2-yl)-N-methyl-1-phenylbutan-1-amine
CID 79761574
3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid
CID 81008633
4-amino-1-(1-ethylimidazol-2-yl)-4-phenylbutan-2-one
CID 116552958
1-phenyl-4-(1-propylimidazol-2-yl)butan-1-ol
CID 79761213
N-[4-(1-ethylimidazol-2-yl)-2-phenylbutyl]cyclopropanamine
CID 81027997
3-(1-ethylimidazol-2-yl)-2-hydroxypropanoic acid
CID 79744530
2-(3-bromobutyl)-1-ethylimidazole
CID 64509820
(2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid
CID 70199884
(3R)-N-[(1-ethylimidazol-2-yl)methyl]-3-(2-fluorophenyl)-3-phenylpropanamide
CID 42596150
4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid
CID 81007945
2-phenyl-3-(2-propylimidazol-1-yl)propanimidamide
CID 64538119

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid?
The IUPAC name of 4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid (CID 81009407) is 4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid.
What is the SMILES notation for 4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid?
The canonical SMILES for 4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid is CCn1ccnc1CCC(C(=O)O)c1ccccc1.
What is the InChIKey of 4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid?
The InChIKey is ZXKDWWGSDUXUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-17-11-10-16-14(17)9-8-13(15(18)19)12-6-4-3-5-7-12/h3-7,10-11,13H,2,8-9H2,1H3,(H,18,19).
What are the key properties of 4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid?
4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid is sourced from PubChem (CID 81009407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).