5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid

C19H24FN3O3 — CID 91953107

IUPAC5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid
SMILESCCc1nccn1CCCNC(=O)CC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C19H24FN3O3/c1-2-17-21-9-11-23(17)10-3-8-22-18(24)12-15(13-19(25)26)14-4-6-16(20)7-5-14/h4-7,9,11,15H,2-3,8,10,12-13H2,1H3,(H,22,24)(H,25,26)
InChIKeyLZBFQWPJURMYDH-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.74
Rot. Bonds10

About 5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid

5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid (PubChem CID 91953107) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is 5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid
PubChem CID91953107
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid
SMILESCCc1nccn1CCCNC(=O)CC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C19H24FN3O3/c1-2-17-21-9-11-23(17)10-3-8-22-18(24)12-15(13-19(25)26)14-4-6-16(20)7-5-14/h4-7,9,11,15H,2-3,8,10,12-13H2,1H3,(H,22,24)(H,25,26)
InChIKeyLZBFQWPJURMYDH-UHFFFAOYSA-N
XLogP2.74
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 91953270
N-(2-amino-4-fluorophenyl)-4-(2-ethylimidazol-1-yl)butanamide
CID 61402394
N-[3-(2-ethylimidazol-1-yl)propyl]furan-2-carboxamide
CID 13371088
2-ethyl-1-[6-(2-ethylimidazol-1-yl)hexyl]imidazole
CID 132598751
N-[2-(2-ethylimidazol-1-yl)ethyl]-2-(4-fluorophenyl)benzamide
CID 91785685
3-(2-ethylimidazol-1-yl)propanoic acid
CID 579344
N-[3-(2-ethylimidazol-1-yl)propyl]-2-[(3S)-oxolan-3-yl]acetamide
CID 126430718
(2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide
CID 126431492
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111481816
N-[3-(2-ethylimidazol-1-yl)propyl]-1-(6-fluoroquinolin-4-yl)piperidine-4-carboxamide
CID 91952370
4-[[(3R)-3-(4-fluorophenyl)butanoyl]amino]butanoic acid
CID 99849251
3-(4-fluorophenyl)-N-[2-(methylsulfamoyl)ethyl]pentanamide
CID 110354796

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid?
The IUPAC name of 5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid (CID 91953107) is 5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid is CCc1nccn1CCCNC(=O)CC(CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid?
The InChIKey is LZBFQWPJURMYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-2-17-21-9-11-23(17)10-3-8-22-18(24)12-15(13-19(25)26)14-4-6-16(20)7-5-14/h4-7,9,11,15H,2-3,8,10,12-13H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid?
5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid has a molecular weight of 361.42 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-ethylimidazol-1-yl)propylamino]-3-(4-fluorophenyl)-5-oxopentanoic acid is sourced from PubChem (CID 91953107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).