6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one

C18H19N3O2 — CID 110723951

IUPAC6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one
SMILESCC(C)(C)c1ccc(C(=O)n2c(=O)[nH]c3cc(N)ccc32)cc1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)12-6-4-11(5-7-12)16(22)21-15-9-8-13(19)10-14(15)20-17(21)23/h4-10H,19H2,1-3H3,(H,20,23)
InChIKeyLTGMOVVXVMMFJY-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.90
Rot. Bonds1

About 6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one

6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one (PubChem CID 110723951) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one
PubChem CID110723951
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one
SMILESCC(C)(C)c1ccc(C(=O)n2c(=O)[nH]c3cc(N)ccc32)cc1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)12-6-4-11(5-7-12)16(22)21-15-9-8-13(19)10-14(15)20-17(21)23/h4-10H,19H2,1-3H3,(H,20,23)
InChIKeyLTGMOVVXVMMFJY-UHFFFAOYSA-N
XLogP2.90
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one (CID 110723951) is 6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one is CC(C)(C)c1ccc(C(=O)n2c(=O)[nH]c3cc(N)ccc32)cc1.
What is the InChIKey of 6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one?
The InChIKey is LTGMOVVXVMMFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-18(2,3)12-6-4-11(5-7-12)16(22)21-15-9-8-13(19)10-14(15)20-17(21)23/h4-10H,19H2,1-3H3,(H,20,23).
What are the key properties of 6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one?
6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one has a molecular weight of 309.37 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(4-tert-butylbenzoyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 110723951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).