1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one

C16H28N2O — CID 168685215

IUPAC1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(CCCCN2CCCCCC2)C1
InChIInChI=1S/C16H28N2O/c1-2-15-13-16(19)18(14-15)12-8-7-11-17-9-5-3-4-6-10-17/h2,15H,1,3-14H2
InChIKeyRCUFWWHXXFWBRL-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.68
Rot. Bonds6

About 1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one

1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one (PubChem CID 168685215) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one
PubChem CID168685215
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(CCCCN2CCCCCC2)C1
InChIInChI=1S/C16H28N2O/c1-2-15-13-16(19)18(14-15)12-8-7-11-17-9-5-3-4-6-10-17/h2,15H,1,3-14H2
InChIKeyRCUFWWHXXFWBRL-UHFFFAOYSA-N
XLogP2.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Ethenyl-1-hexadec-15-enylpyrrolidin-2-one
CID 17865267
3-Ethenyl-1-hexadecylpyrrolidin-2-one
CID 18402902
3-Ethenyl-1-icos-19-enylpyrrolidin-2-one
CID 18509954
3-Ethenyl-1-[6-(3-ethenyl-2-oxopyrrolidin-1-yl)hexyl]pyrrolidin-2-one
CID 22475702
3-Ethenyl-1-icosylpyrrolidin-2-one
CID 54429226
3-Ethenyl-1-triacont-29-enylpyrrolidin-2-one
CID 68442031
3-Ethenyl-1-hexylpyrrolidin-2-one
CID 68985602
1-ethenyl-4-[(E)-2-(2-oxopyrrolidin-1-yl)ethenyl]azepan-2-one
CID 156291731
1-Hexyl-3-prop-2-enylpyrrolidin-2-one
CID 175369012
2-(2-Piperidin-1-ylethyl)-1-pyrrolidin-1-ylpent-4-en-1-one
CID 102449417
1-[(4R)-1-[(2R)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one
CID 126422605
1-[(4R)-1-[(2S)-2-ethyl-2-methylbut-3-enoyl]azepan-4-yl]pyrrolidin-2-one
CID 126422606

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one (CID 168685215) is 1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(CCCCN2CCCCCC2)C1.
What is the InChIKey of 1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one?
The InChIKey is RCUFWWHXXFWBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-2-15-13-16(19)18(14-15)12-8-7-11-17-9-5-3-4-6-10-17/h2,15H,1,3-14H2.
What are the key properties of 1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one?
1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one has a molecular weight of 264.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)butyl]-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168685215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).