1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one

C13H15Cl2N3O — CID 23465988

IUPAC1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN=C1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2N3O/c1-2-3-12(19)18-7-6-16-13(18)17-11-5-4-9(14)8-10(11)15/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyXWIJZWNDYBKSTJ-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.40
Rot. Bonds3

About 1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one

1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one (PubChem CID 23465988) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one
PubChem CID23465988
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN=C1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2N3O/c1-2-3-12(19)18-7-6-16-13(18)17-11-5-4-9(14)8-10(11)15/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyXWIJZWNDYBKSTJ-UHFFFAOYSA-N
XLogP3.40
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one?
The IUPAC name of 1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one (CID 23465988) is 1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one?
The canonical SMILES for 1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one is CCCC(=O)N1CCN=C1Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one?
The InChIKey is XWIJZWNDYBKSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-2-3-12(19)18-7-6-16-13(18)17-11-5-4-9(14)8-10(11)15/h4-5,8H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one?
1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one has a molecular weight of 300.19 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichloroanilino)-4,5-dihydroimidazol-1-yl]butan-1-one is sourced from PubChem (CID 23465988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).