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

C17H14ClN3O3 — CID 1454489

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloroanilino)-4H-imidazol-5-one
SMILESO=C1CN=C(Nc2ccccc2Cl)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14ClN3O3/c18-12-3-1-2-4-13(12)20-17-19-8-16(22)21(17)9-11-5-6-14-15(7-11)24-10-23-14/h1-7H,8-10H2,(H,19,20)
InChIKeyWGXWXUDWQXAQPU-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.88
Rot. Bonds3

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

1-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloroanilino)-4H-imidazol-5-one (PubChem CID 1454489) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloroanilino)-4H-imidazol-5-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloroanilino)-4H-imidazol-5-one
PubChem CID1454489
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloroanilino)-4H-imidazol-5-one
SMILESO=C1CN=C(Nc2ccccc2Cl)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14ClN3O3/c18-12-3-1-2-4-13(12)20-17-19-8-16(22)21(17)9-11-5-6-14-15(7-11)24-10-23-14/h1-7H,8-10H2,(H,19,20)
InChIKeyWGXWXUDWQXAQPU-UHFFFAOYSA-N
XLogP2.88
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.88
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-(2-chloroanilino)-4H-imidazol-5-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloroanilino)-4H-imidazol-5-one (CID 1454489) is 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloroanilino)-4H-imidazol-5-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloroanilino)-4H-imidazol-5-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloroanilino)-4H-imidazol-5-one is O=C1CN=C(Nc2ccccc2Cl)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloroanilino)-4H-imidazol-5-one?
The InChIKey is WGXWXUDWQXAQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-12-3-1-2-4-13(12)20-17-19-8-16(22)21(17)9-11-5-6-14-15(7-11)24-10-23-14/h1-7H,8-10H2,(H,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloroanilino)-4H-imidazol-5-one?
1-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloroanilino)-4H-imidazol-5-one has a molecular weight of 343.77 g/mol, XLogP of 2.88, 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-chloroanilino)-4H-imidazol-5-one is sourced from PubChem (CID 1454489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).