5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one

C13H21N3O — CID 113441419

IUPAC5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one
SMILESCCn1cncc1CC1(C(C)C)CCC(=O)N1
InChIInChI=1S/C13H21N3O/c1-4-16-9-14-8-11(16)7-13(10(2)3)6-5-12(17)15-13/h8-10H,4-7H2,1-3H3,(H,15,17)
InChIKeyJBGKLYUZWKDJOO-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.75
Rot. Bonds4

About 5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one

5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one (PubChem CID 113441419) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one
PubChem CID113441419
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one
SMILESCCn1cncc1CC1(C(C)C)CCC(=O)N1
InChIInChI=1S/C13H21N3O/c1-4-16-9-14-8-11(16)7-13(10(2)3)6-5-12(17)15-13/h8-10H,4-7H2,1-3H3,(H,15,17)
InChIKeyJBGKLYUZWKDJOO-UHFFFAOYSA-N
XLogP1.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one (CID 113441419) is 5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one is CCn1cncc1CC1(C(C)C)CCC(=O)N1.
What is the InChIKey of 5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one?
The InChIKey is JBGKLYUZWKDJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-16-9-14-8-11(16)7-13(10(2)3)6-5-12(17)15-13/h8-10H,4-7H2,1-3H3,(H,15,17).
What are the key properties of 5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one?
5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one has a molecular weight of 235.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylimidazol-4-yl)methyl]-5-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 113441419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).