1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one

C15H26N2O — CID 168685223

IUPAC1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(CCCN2CCCCCC2)C1
InChIInChI=1S/C15H26N2O/c1-2-14-12-15(18)17(13-14)11-7-10-16-8-5-3-4-6-9-16/h2,14H,1,3-13H2
InChIKeyJNJUMXLCMWNSPL-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.29
Rot. Bonds5

About 1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one

1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one (PubChem CID 168685223) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one
PubChem CID168685223
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(CCCN2CCCCCC2)C1
InChIInChI=1S/C15H26N2O/c1-2-14-12-15(18)17(13-14)11-7-10-16-8-5-3-4-6-9-16/h2,14H,1,3-13H2
InChIKeyJNJUMXLCMWNSPL-UHFFFAOYSA-N
XLogP2.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethenyl-1-(3-morpholin-4-ylpropyl)pyrrolidin-2-one
CID 168685224
4-ethenyl-1-[4-(4-methylpiperazin-1-yl)butyl]pyrrolidin-2-one
CID 168684281
4-ethenyl-1-(6-hydroxyhexyl)pyrrolidin-2-one
CID 168685210
4-ethenyl-1-(3-trihydroxysilylpropyl)pyrrolidin-2-one
CID 168685234
4-ethenyl-1-hexylpyrrolidin-2-one
CID 168684076
4-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one
CID 168685259
1-(4-pyrrolidin-1-ylbutyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670896
1-[3-(azepan-1-yl)propyl]-5-oxopyrrolidine-3-sulfonamide
CID 168718145
[5-oxo-1-(3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676412
4-ethenyl-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-2-one
CID 168683838
(3R)-5-oxo-1-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
CID 29136485
4-(chloromethyl)-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one
CID 168508249

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one (CID 168685223) is 1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(CCCN2CCCCCC2)C1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one?
The InChIKey is JNJUMXLCMWNSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-2-14-12-15(18)17(13-14)11-7-10-16-8-5-3-4-6-9-16/h2,14H,1,3-13H2.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one?
1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one has a molecular weight of 250.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168685223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).