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

C20H30N2O3 — CID 58697208

IUPAC(E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCCN(CC)C[C@@H]1CCCN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H30N2O3/c1-5-21(6-2)15-17-8-7-13-22(17)20(23)12-10-16-9-11-18(24-3)19(14-16)25-4/h9-12,14,17H,5-8,13,15H2,1-4H3/b12-10+/t17-/m0/s1
InChIKeyJXORMXDYEFRUIB-JICACKBISA-N
MW346.47 g/mol
LogP3.05
Rot. Bonds8

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

(E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 58697208) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID58697208
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCCN(CC)C[C@@H]1CCCN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H30N2O3/c1-5-21(6-2)15-17-8-7-13-22(17)20(23)12-10-16-9-11-18(24-3)19(14-16)25-4/h9-12,14,17H,5-8,13,15H2,1-4H3/b12-10+/t17-/m0/s1
InChIKeyJXORMXDYEFRUIB-JICACKBISA-N
XLogP3.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 69361115
(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 122148051
[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 70925250
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-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 9291540
2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 46637659
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 78770360
(E)-1-[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 26915289
(E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 40823536
(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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 58697208) is (E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is CCN(CC)C[C@@H]1CCCN1C(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of (E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is JXORMXDYEFRUIB-JICACKBISA-N. The full InChI is InChI=1S/C20H30N2O3/c1-5-21(6-2)15-17-8-7-13-22(17)20(23)12-10-16-9-11-18(24-3)19(14-16)25-4/h9-12,14,17H,5-8,13,15H2,1-4H3/b12-10+/t17-/m0/s1.
What are the key properties of (E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 346.47 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 58697208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).