1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one

C18H20N2O5 — CID 162646610

IUPAC1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C18H20N2O5/c1-18(2,3)16(22)20-9-8-19(17(20)23)15(21)7-5-12-4-6-13-14(10-12)25-11-24-13/h4-7,10H,8-9,11H2,1-3H3/b7-5+
InChIKeyCDMHVRIRARZRIO-FNORWQNLSA-N
MW344.37 g/mol
LogP2.27
Rot. Bonds2

About 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one

1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one (PubChem CID 162646610) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one.

Molecular Properties

Compound Name1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one
PubChem CID162646610
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C18H20N2O5/c1-18(2,3)16(22)20-9-8-19(17(20)23)15(21)7-5-12-4-6-13-14(10-12)25-11-24-13/h4-7,10H,8-9,11H2,1-3H3/b7-5+
InChIKeyCDMHVRIRARZRIO-FNORWQNLSA-N
XLogP2.27
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 98193895
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 155807582
1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one
CID 157257701
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(E)-3-(1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-thiazolidin-3-yl)prop-2-en-1-one
CID 122331683
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 51266674
tert-butyl (2S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 132990202
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one?
The IUPAC name of 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one (CID 162646610) is 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one.
What is the SMILES notation for 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one?
The canonical SMILES for 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one is CC(C)(C)C(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one?
The InChIKey is CDMHVRIRARZRIO-FNORWQNLSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-18(2,3)16(22)20-9-8-19(17(20)23)15(21)7-5-12-4-6-13-14(10-12)25-11-24-13/h4-7,10H,8-9,11H2,1-3H3/b7-5+.
What are the key properties of 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one?
1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one has a molecular weight of 344.37 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one is sourced from PubChem (CID 162646610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).