3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione

C18H21N3O5 — CID 121159899

IUPAC3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
SMILESCOc1ccc(/C=C/C(=O)N2CCC(N3C(=O)CNC3=O)C2)cc1OC
InChIInChI=1S/C18H21N3O5/c1-25-14-5-3-12(9-15(14)26-2)4-6-16(22)20-8-7-13(11-20)21-17(23)10-19-18(21)24/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,19,24)/b6-4+
InChIKeySQORXRAYGFCZEU-GQCTYLIASA-N
MW359.38 g/mol
LogP0.87
Rot. Bonds5

About 3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione

3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione (PubChem CID 121159899) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
PubChem CID121159899
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
SMILESCOc1ccc(/C=C/C(=O)N2CCC(N3C(=O)CNC3=O)C2)cc1OC
InChIInChI=1S/C18H21N3O5/c1-25-14-5-3-12(9-15(14)26-2)4-6-16(22)20-8-7-13(11-20)21-17(23)10-19-18(21)24/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,19,24)/b6-4+
InChIKeySQORXRAYGFCZEU-GQCTYLIASA-N
XLogP0.87
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 171139192
3-[1-(3-phenylprop-2-enoyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 171139182
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 121164952
(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
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159752
1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 171139181
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159819

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione?
The IUPAC name of 3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione (CID 121159899) is 3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione is COc1ccc(/C=C/C(=O)N2CCC(N3C(=O)CNC3=O)C2)cc1OC.
What is the InChIKey of 3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione?
The InChIKey is SQORXRAYGFCZEU-GQCTYLIASA-N. The full InChI is InChI=1S/C18H21N3O5/c1-25-14-5-3-12(9-15(14)26-2)4-6-16(22)20-8-7-13(11-20)21-17(23)10-19-18(21)24/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,19,24)/b6-4+.
What are the key properties of 3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione?
3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione has a molecular weight of 359.38 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 121159899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).