5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one

C13H17N3O2 — CID 110721661

IUPAC5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C(=O)C(C)(C)C)c2cc(N)ccc21
InChIInChI=1S/C13H17N3O2/c1-13(2,3)11(17)16-10-7-8(14)5-6-9(10)15(4)12(16)18/h5-7H,14H2,1-4H3
InChIKeyLBOXVQHJPSAHPF-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.61
Rot. Bonds

About 5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one

5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one (PubChem CID 110721661) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one
PubChem CID110721661
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C(=O)C(C)(C)C)c2cc(N)ccc21
InChIInChI=1S/C13H17N3O2/c1-13(2,3)11(17)16-10-7-8(14)5-6-9(10)15(4)12(16)18/h5-7H,14H2,1-4H3
InChIKeyLBOXVQHJPSAHPF-UHFFFAOYSA-N
XLogP1.61
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one
CID 110721713
5-amino-1,3-dimethylbenzimidazol-2-one;azane
CID 67182672
phenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 110721759
5-amino-3-(3-fluorobenzoyl)-1-methylbenzimidazol-2-one
CID 110721681
5-amino-3-[2-(3,4-dimethoxyphenyl)acetyl]-1-methylbenzimidazol-2-one
CID 110743499
5-amino-3-ethyl-1-methylbenzimidazol-2-one
CID 162519843
1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2,2-dimethylpropan-1-one
CID 112534151
5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one
CID 110743513
tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 170994216
ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 1484098
5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium
CID 161184176
5-amino-3-(2-chlorophenyl)sulfonyl-1-methylbenzimidazol-2-one
CID 110721897

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one (CID 110721661) is 5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one is Cn1c(=O)n(C(=O)C(C)(C)C)c2cc(N)ccc21.
What is the InChIKey of 5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one?
The InChIKey is LBOXVQHJPSAHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13(2,3)11(17)16-10-7-8(14)5-6-9(10)15(4)12(16)18/h5-7H,14H2,1-4H3.
What are the key properties of 5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one?
5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one has a molecular weight of 247.30 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 110721661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).