1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one

C19H19N3O3 — CID 656015

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one
SMILESCCc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19N3O3/c1-2-13-3-6-15(7-4-13)21-19-20-10-18(23)22(19)11-14-5-8-16-17(9-14)25-12-24-16/h3-9H,2,10-12H2,1H3,(H,20,21)
InChIKeyBUTCDECIEXNSHK-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.79
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one

1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one (PubChem CID 656015) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one
PubChem CID656015
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one
SMILESCCc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19N3O3/c1-2-13-3-6-15(7-4-13)21-19-20-10-18(23)22(19)11-14-5-8-16-17(9-14)25-12-24-16/h3-9H,2,10-12H2,1H3,(H,20,21)
InChIKeyBUTCDECIEXNSHK-UHFFFAOYSA-N
XLogP2.79
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one (CID 656015) is 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one is CCc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one?
The InChIKey is BUTCDECIEXNSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-2-13-3-6-15(7-4-13)21-19-20-10-18(23)22(19)11-14-5-8-16-17(9-14)25-12-24-16/h3-9H,2,10-12H2,1H3,(H,20,21).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one?
1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one has a molecular weight of 337.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylanilino)-4H-imidazol-5-one is sourced from PubChem (CID 656015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).