(E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one

C17H24N2O2 — CID 166416164

IUPAC(E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one
SMILESCOc1ccc(C2CCCN2C(=O)/C=C/CN(C)C)cc1
InChIInChI=1S/C17H24N2O2/c1-18(2)12-5-7-17(20)19-13-4-6-16(19)14-8-10-15(21-3)11-9-14/h5,7-11,16H,4,6,12-13H2,1-3H3/b7-5+
InChIKeyYNIAGNWLFNSVBR-FNORWQNLSA-N
MW288.39 g/mol
LogP2.48
Rot. Bonds5

About (E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 166416164) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one
PubChem CID166416164
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one
SMILESCOc1ccc(C2CCCN2C(=O)/C=C/CN(C)C)cc1
InChIInChI=1S/C17H24N2O2/c1-18(2)12-5-7-17(20)19-13-4-6-16(19)14-8-10-15(21-3)11-9-14/h5,7-11,16H,4,6,12-13H2,1-3H3/b7-5+
InChIKeyYNIAGNWLFNSVBR-FNORWQNLSA-N
XLogP2.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42919837
(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 26663815
(E)-3-(5-bromo-2-methoxyphenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42907656
cyclobutyl-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42919736
(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 51324567
4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 9466578
(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 42919745
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
(E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
CID 166318709
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 55439810
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one (CID 166416164) is (E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one is COc1ccc(C2CCCN2C(=O)/C=C/CN(C)C)cc1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is YNIAGNWLFNSVBR-FNORWQNLSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-18(2)12-5-7-17(20)19-13-4-6-16(19)14-8-10-15(21-3)11-9-14/h5,7-11,16H,4,6,12-13H2,1-3H3/b7-5+.
What are the key properties of (E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 288.39 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 166416164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).