5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one

C16H15N3O2 — CID 110721713

IUPAC5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one
SMILESCn1c(=O)n(C(=O)Cc2ccccc2)c2cc(N)ccc21
InChIInChI=1S/C16H15N3O2/c1-18-13-8-7-12(17)10-14(13)19(16(18)21)15(20)9-11-5-3-2-4-6-11/h2-8,10H,9,17H2,1H3
InChIKeyAXKHQOKJFRDVFM-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.81
Rot. Bonds2

About 5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one

5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one (PubChem CID 110721713) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one
PubChem CID110721713
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one
SMILESCn1c(=O)n(C(=O)Cc2ccccc2)c2cc(N)ccc21
InChIInChI=1S/C16H15N3O2/c1-18-13-8-7-12(17)10-14(13)19(16(18)21)15(20)9-11-5-3-2-4-6-11/h2-8,10H,9,17H2,1H3
InChIKeyAXKHQOKJFRDVFM-UHFFFAOYSA-N
XLogP1.81
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one?
The IUPAC name of 5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one (CID 110721713) is 5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one.
What is the SMILES notation for 5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one?
The canonical SMILES for 5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one is Cn1c(=O)n(C(=O)Cc2ccccc2)c2cc(N)ccc21.
What is the InChIKey of 5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one?
The InChIKey is AXKHQOKJFRDVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-18-13-8-7-12(17)10-14(13)19(16(18)21)15(20)9-11-5-3-2-4-6-11/h2-8,10H,9,17H2,1H3.
What are the key properties of 5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one?
5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one has a molecular weight of 281.31 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one is sourced from PubChem (CID 110721713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).