3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one

C17H24N2O2 — CID 126789943

IUPAC3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
SMILESCNCC1CCCN1C(=O)C=C(C)c1cccc(OC)c1
InChIInChI=1S/C17H24N2O2/c1-13(14-6-4-8-16(11-14)21-3)10-17(20)19-9-5-7-15(19)12-18-2/h4,6,8,10-11,15,18H,5,7,9,12H2,1-3H3
InChIKeyVOIZHLBTXOZJHD-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.31
Rot. Bonds5

About 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one

3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 126789943) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
PubChem CID126789943
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
SMILESCNCC1CCCN1C(=O)C=C(C)c1cccc(OC)c1
InChIInChI=1S/C17H24N2O2/c1-13(14-6-4-8-16(11-14)21-3)10-17(20)19-9-5-7-15(19)12-18-2/h4,6,8,10-11,15,18H,5,7,9,12H2,1-3H3
InChIKeyVOIZHLBTXOZJHD-UHFFFAOYSA-N
XLogP2.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 126789942
2-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484743
3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119651265
(3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651084
1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one
CID 111911916
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 119650920
[(2R)-1-(3-methoxybenzoyl)piperidin-2-yl]methylurea
CID 95306637
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119634499
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 86251212
(Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 99698505
[2-(3-aminopropyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 63767479
(3-hydroxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113285249

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one (CID 126789943) is 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one is CNCC1CCCN1C(=O)C=C(C)c1cccc(OC)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is VOIZHLBTXOZJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13(14-6-4-8-16(11-14)21-3)10-17(20)19-9-5-7-15(19)12-18-2/h4,6,8,10-11,15,18H,5,7,9,12H2,1-3H3.
What are the key properties of 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one?
3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 288.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 126789943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).