3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione

C13H17N3O2 — CID 60836456

IUPAC3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione
SMILESCCC(C)N1CC(=O)N(c2ccc(N)cc2)C1=O
InChIInChI=1S/C13H17N3O2/c1-3-9(2)15-8-12(17)16(13(15)18)11-6-4-10(14)5-7-11/h4-7,9H,3,8,14H2,1-2H3
InChIKeyDFHPABMOYQRQLS-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.84
Rot. Bonds3

About 3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione

3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione (PubChem CID 60836456) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione
PubChem CID60836456
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione
SMILESCCC(C)N1CC(=O)N(c2ccc(N)cc2)C1=O
InChIInChI=1S/C13H17N3O2/c1-3-9(2)15-8-12(17)16(13(15)18)11-6-4-10(14)5-7-11/h4-7,9H,3,8,14H2,1-2H3
InChIKeyDFHPABMOYQRQLS-UHFFFAOYSA-N
XLogP1.84
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione?
The IUPAC name of 3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione (CID 60836456) is 3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for 3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione?
The canonical SMILES for 3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione is CCC(C)N1CC(=O)N(c2ccc(N)cc2)C1=O.
What is the InChIKey of 3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione?
The InChIKey is DFHPABMOYQRQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-9(2)15-8-12(17)16(13(15)18)11-6-4-10(14)5-7-11/h4-7,9H,3,8,14H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione?
3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione has a molecular weight of 247.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 60836456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).