1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one

C18H23NO2 — CID 10589216

IUPAC1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one
SMILESCCCCN1CCC(=C=CCOCc2ccccc2)C1=O
InChIInChI=1S/C18H23NO2/c1-2-3-12-19-13-11-17(18(19)20)10-7-14-21-15-16-8-5-4-6-9-16/h4-9H,2-3,11-15H2,1H3
InChIKeyFGGICMOGCWCCET-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.32
Rot. Bonds7

About 1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one

1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one (PubChem CID 10589216) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one.

Molecular Properties

Compound Name1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one
PubChem CID10589216
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one
SMILESCCCCN1CCC(=C=CCOCc2ccccc2)C1=O
InChIInChI=1S/C18H23NO2/c1-2-3-12-19-13-11-17(18(19)20)10-7-14-21-15-16-8-5-4-6-9-16/h4-9H,2-3,11-15H2,1H3
InChIKeyFGGICMOGCWCCET-UHFFFAOYSA-N
XLogP3.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-(benzyloxy)propanoyl]pyrrolidine
CID 10879038
Benzyl 2-oxopyrrolidine-1-carboxylate
CID 10932936
Benzyl 3-formylpyrrolidine-1-carboxylate
CID 4620242
3-Benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate
CID 12162212
(3R)-N,N-diethyl-3-(hydroxymethyl)-4-phenylmethoxybutanamide
CID 44313385
Benzyl cyanomethyl(4-(pyrrolidin-1-yl)butyl)carbamate
CID 46881923
N-[(1-methylpyrrolidin-2-yl)methyl]-4-phenylmethoxybutanamide
CID 49491938
1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one
CID 53150602
N-(2,4-dimethylphenyl)-2-methyl-5-[5-(pyrrolidin-1-ylcarbonyl)-1,2,4-oxadiazol-3-yl]thiophene-3-sulfonamide
CID 53150651
N-(2,5-difluorophenyl)-2-({6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-yl}thio)acetamide
CID 53150663
2,2-Dimethyl-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 71998902
1-[4-(3-Phenylmethoxypropyl)piperazin-1-yl]prop-2-en-1-one
CID 172453752

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one?
The IUPAC name of 1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one (CID 10589216) is 1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one.
What is the SMILES notation for 1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one?
The canonical SMILES for 1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one is CCCCN1CCC(=C=CCOCc2ccccc2)C1=O.
What is the InChIKey of 1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one?
The InChIKey is FGGICMOGCWCCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-3-12-19-13-11-17(18(19)20)10-7-14-21-15-16-8-5-4-6-9-16/h4-9H,2-3,11-15H2,1H3.
What are the key properties of 1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one?
1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one has a molecular weight of 285.39 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-phenylmethoxyprop-1-enylidene)pyrrolidin-2-one is sourced from PubChem (CID 10589216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).