(E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one

C16H21NO3 — CID 84579001

IUPAC(E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C(\C)C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C16H21NO3/c1-12(16(18)17-8-4-5-9-17)10-13-6-7-14(19-2)15(11-13)20-3/h6-7,10-11H,4-5,8-9H2,1-3H3/b12-10+
InChIKeyGOVZNBGGFFDHGP-ZRDIBKRKSA-N
MW275.35 g/mol
LogP2.73
Rot. Bonds4

About (E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 84579001) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID84579001
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C(\C)C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C16H21NO3/c1-12(16(18)17-8-4-5-9-17)10-13-6-7-14(19-2)15(11-13)20-3/h6-7,10-11H,4-5,8-9H2,1-3H3/b12-10+
InChIKeyGOVZNBGGFFDHGP-ZRDIBKRKSA-N
XLogP2.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)-2-methylprop-2-en-1-one
CID 84575849
1-[3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one
CID 4040076
(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 110298696
(E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one
CID 11956976
N-[(E)-3-(azepan-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 1096231
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
1,2-dimethoxy-4-(2-methylprop-1-enyl)benzene
CID 15353455
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate
CID 78089913
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile
CID 39973899

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one (CID 84579001) is (E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one is COc1ccc(/C=C(\C)C(=O)N2CCCC2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is GOVZNBGGFFDHGP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(16(18)17-8-4-5-9-17)10-13-6-7-14(19-2)15(11-13)20-3/h6-7,10-11H,4-5,8-9H2,1-3H3/b12-10+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 84579001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).