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

C17H24N2O2 — CID 126789942

IUPAC3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
SMILESCNCC1CCCN1C(=O)C=C(C)c1ccccc1OC
InChIInChI=1S/C17H24N2O2/c1-13(15-8-4-5-9-16(15)21-3)11-17(20)19-10-6-7-14(19)12-18-2/h4-5,8-9,11,14,18H,6-7,10,12H2,1-3H3
InChIKeyBBYPYMXCPJNVQJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.31
Rot. Bonds5

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

3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 126789942) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
PubChem CID126789942
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
SMILESCNCC1CCCN1C(=O)C=C(C)c1ccccc1OC
InChIInChI=1S/C17H24N2O2/c1-13(15-8-4-5-9-16(15)21-3)11-17(20)19-10-6-7-14(19)12-18-2/h4-5,8-9,11,14,18H,6-7,10,12H2,1-3H3
InChIKeyBBYPYMXCPJNVQJ-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-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 126789943
N-(2-methoxyphenyl)-2-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 115316424
4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119648867
1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one
CID 126784976
3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one
CID 63249341
(2-ethoxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63249422
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 66569273
(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 20623537
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
(2-methoxyphenyl)-[(2R)-2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 59949488
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 47416436
3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one
CID 136519751

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of 3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one (CID 126789942) is 3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one is CNCC1CCCN1C(=O)C=C(C)c1ccccc1OC.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is BBYPYMXCPJNVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13(15-8-4-5-9-16(15)21-3)11-17(20)19-10-6-7-14(19)12-18-2/h4-5,8-9,11,14,18H,6-7,10,12H2,1-3H3.
What are the key properties of 3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one?
3-(2-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-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 126789942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).