1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one

C16H21NO2 — CID 162367138

IUPAC1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one
SMILESCC=CC(=O)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C16H21NO2/c1-2-5-16(18)14-6-8-15(9-7-14)19-13-12-17-10-3-4-11-17/h2,5-9H,3-4,10-13H2,1H3
InChIKeyDVYLYGZYGRLKGW-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.92
Rot. Bonds6

About 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one

1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one (PubChem CID 162367138) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one
PubChem CID162367138
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one
SMILESCC=CC(=O)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C16H21NO2/c1-2-5-16(18)14-6-8-15(9-7-14)19-13-12-17-10-3-4-11-17/h2,5-9H,3-4,10-13H2,1H3
InChIKeyDVYLYGZYGRLKGW-UHFFFAOYSA-N
XLogP2.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 140994444
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
4-(2-pyrrolidin-1-ylethoxy)benzohydrazide
CID 63570602
1-[2-[4-(3-methylbut-2-en-2-yl)phenoxy]ethyl]piperidine
CID 71038694
methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride
CID 161045120
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one
CID 68712042

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one?
The IUPAC name of 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one (CID 162367138) is 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one.
What is the SMILES notation for 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one?
The canonical SMILES for 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one is CC=CC(=O)c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one?
The InChIKey is DVYLYGZYGRLKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-5-16(18)14-6-8-15(9-7-14)19-13-12-17-10-3-4-11-17/h2,5-9H,3-4,10-13H2,1H3.
What are the key properties of 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one?
1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one is sourced from PubChem (CID 162367138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).