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

C19H19N3O3 — CID 650194

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethylanilino)-4H-imidazol-5-one
SMILESCc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H19N3O3/c1-12-3-5-15(13(2)7-12)21-19-20-9-18(23)22(19)10-14-4-6-16-17(8-14)25-11-24-16/h3-8H,9-11H2,1-2H3,(H,20,21)
InChIKeyJZZMDKPVXXVGKV-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.84
Rot. Bonds3

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

1-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethylanilino)-4H-imidazol-5-one (PubChem CID 650194) 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-(2,4-dimethylanilino)-4H-imidazol-5-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethylanilino)-4H-imidazol-5-one
PubChem CID650194
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethylanilino)-4H-imidazol-5-one
SMILESCc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H19N3O3/c1-12-3-5-15(13(2)7-12)21-19-20-9-18(23)22(19)10-14-4-6-16-17(8-14)25-11-24-16/h3-8H,9-11H2,1-2H3,(H,20,21)
InChIKeyJZZMDKPVXXVGKV-UHFFFAOYSA-N
XLogP2.84
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

((5Z)5-(1,3-benzodioxol-5-yl)methylene-2-phenylamino-3,5-dihydro-4H-imidazol-4-one)
CID 135398522
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-dimethylphenyl)urea
CID 6466120
1-(1,3-Benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea
CID 6470253
8-Benzo[1,3]dioxol-5-ylmethyl-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 10948527
1-[1-(1,3-Benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea
CID 24818664
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide
CID 675027
2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide
CID 11327640
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(N-methylanilino)-1H-imidazol-5-one
CID 156484018
N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide
CID 2225580
3-Benzo[1,3]dioxol-5-ylmethyl-2-(2-ethyl-phenylamino)-3,5-dihydro-imidazol-4-one
CID 645857
3-Benzo[1,3]dioxol-5-ylmethyl-2-(4-ethyl-phenylamino)-3,5-dihydro-imidazol-4-one
CID 656015
1-(1,3-Benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)thiourea
CID 800266

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethylanilino)-4H-imidazol-5-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethylanilino)-4H-imidazol-5-one (CID 650194) is 1-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethylanilino)-4H-imidazol-5-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethylanilino)-4H-imidazol-5-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethylanilino)-4H-imidazol-5-one is Cc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethylanilino)-4H-imidazol-5-one?
The InChIKey is JZZMDKPVXXVGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-12-3-5-15(13(2)7-12)21-19-20-9-18(23)22(19)10-14-4-6-16-17(8-14)25-11-24-16/h3-8H,9-11H2,1-2H3,(H,20,21).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethylanilino)-4H-imidazol-5-one?
1-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethylanilino)-4H-imidazol-5-one has a molecular weight of 337.38 g/mol, XLogP of 2.84, 3 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-(2,4-dimethylanilino)-4H-imidazol-5-one is sourced from PubChem (CID 650194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).