1-benzyl-5-heptylpyrrolidin-2-one

C18H27NO — CID 71330928

IUPAC1-benzyl-5-heptylpyrrolidin-2-one
SMILESCCCCCCCC1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H27NO/c1-2-3-4-5-9-12-17-13-14-18(20)19(17)15-16-10-7-6-8-11-16/h6-8,10-11,17H,2-5,9,12-15H2,1H3
InChIKeyUNNHKWQISPDBGG-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.54
Rot. Bonds8

About 1-benzyl-5-heptylpyrrolidin-2-one

1-benzyl-5-heptylpyrrolidin-2-one (PubChem CID 71330928) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-benzyl-5-heptylpyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-heptylpyrrolidin-2-one
PubChem CID71330928
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name1-benzyl-5-heptylpyrrolidin-2-one
SMILESCCCCCCCC1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H27NO/c1-2-3-4-5-9-12-17-13-14-18(20)19(17)15-16-10-7-6-8-11-16/h6-8,10-11,17H,2-5,9,12-15H2,1H3
InChIKeyUNNHKWQISPDBGG-UHFFFAOYSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(2-aminoethyl)-1-benzylpyrrolidin-2-one
CID 53415041
1-benzyl-5-(2-hydroxyethyl)pyrrolidin-2-one
CID 115031392
1-benzyl-5-(ethylsulfonylmethyl)pyrrolidin-2-one
CID 102568332
(5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 10442943
1-benzyl-5-pentylimidazolidin-2-one
CID 102031647
1-benzyl-5-[(dimethylamino)methyl]pyrrolidin-2-one
CID 14129470
1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one
CID 102568331
1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one
CID 14762611
diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate
CID 14883639
1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 59318444
1-benzyl-5-dodecylimidazolidine-2,4-dione
CID 57096374
CID 169193090
CID 169193090

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-heptylpyrrolidin-2-one?
The IUPAC name of 1-benzyl-5-heptylpyrrolidin-2-one (CID 71330928) is 1-benzyl-5-heptylpyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5-heptylpyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5-heptylpyrrolidin-2-one is CCCCCCCC1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-heptylpyrrolidin-2-one?
The InChIKey is UNNHKWQISPDBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-2-3-4-5-9-12-17-13-14-18(20)19(17)15-16-10-7-6-8-11-16/h6-8,10-11,17H,2-5,9,12-15H2,1H3.
What are the key properties of 1-benzyl-5-heptylpyrrolidin-2-one?
1-benzyl-5-heptylpyrrolidin-2-one has a molecular weight of 273.42 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-heptylpyrrolidin-2-one is sourced from PubChem (CID 71330928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).