5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one

C15H23N3O — CID 132544695

IUPAC5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one
SMILESCCCCCCC1=CCC(=O)N1CCc1cnc[nH]1
InChIInChI=1S/C15H23N3O/c1-2-3-4-5-6-14-7-8-15(19)18(14)10-9-13-11-16-12-17-13/h7,11-12H,2-6,8-10H2,1H3,(H,16,17)
InChIKeyCAUWTNHUEYOFLE-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.04
Rot. Bonds8

About 5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one

5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one (PubChem CID 132544695) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one.

Molecular Properties

Compound Name5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one
PubChem CID132544695
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one
SMILESCCCCCCC1=CCC(=O)N1CCc1cnc[nH]1
InChIInChI=1S/C15H23N3O/c1-2-3-4-5-6-14-7-8-15(19)18(14)10-9-13-11-16-12-17-13/h7,11-12H,2-6,8-10H2,1H3,(H,16,17)
InChIKeyCAUWTNHUEYOFLE-UHFFFAOYSA-N
XLogP3.04
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one?
The IUPAC name of 5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one (CID 132544695) is 5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one.
What is the SMILES notation for 5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one?
The canonical SMILES for 5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one is CCCCCCC1=CCC(=O)N1CCc1cnc[nH]1.
What is the InChIKey of 5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one?
The InChIKey is CAUWTNHUEYOFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-2-3-4-5-6-14-7-8-15(19)18(14)10-9-13-11-16-12-17-13/h7,11-12H,2-6,8-10H2,1H3,(H,16,17).
What are the key properties of 5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one?
5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one has a molecular weight of 261.37 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one is sourced from PubChem (CID 132544695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).