3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one

C17H24N2O3 — CID 126791903

IUPAC3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCNCC1CCN(C(=O)C=Cc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C17H24N2O3/c1-18-11-14-8-9-19(12-14)17(20)7-5-13-4-6-15(21-2)16(10-13)22-3/h4-7,10,14,18H,8-9,11-12H2,1-3H3
InChIKeyFXCSTPBUCFKYSC-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.78
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one

3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 126791903) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID126791903
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCNCC1CCN(C(=O)C=Cc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C17H24N2O3/c1-18-11-14-8-9-19(12-14)17(20)7-5-13-4-6-15(21-2)16(10-13)22-3/h4-7,10,14,18H,8-9,11-12H2,1-3H3
InChIKeyFXCSTPBUCFKYSC-UHFFFAOYSA-N
XLogP1.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76991236
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295899
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 62349302
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 122147966
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
2-(2-methoxy-4-prop-1-enylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 126795143
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one
CID 71800928
1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 171139181
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
CID 108754214

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 126791903) is 3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one is CNCC1CCN(C(=O)C=Cc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is FXCSTPBUCFKYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-18-11-14-8-9-19(12-14)17(20)7-5-13-4-6-15(21-2)16(10-13)22-3/h4-7,10,14,18H,8-9,11-12H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one?
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 304.39 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126791903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).