5-amino-1,3-di(propan-2-yl)benzimidazol-2-one

C13H19N3O — CID 58811990

IUPAC5-amino-1,3-di(propan-2-yl)benzimidazol-2-one
SMILESCC(C)n1c(=O)n(C(C)C)c2cc(N)ccc21
InChIInChI=1S/C13H19N3O/c1-8(2)15-11-6-5-10(14)7-12(11)16(9(3)4)13(15)17/h5-9H,14H2,1-4H3
InChIKeyYMAXWJHTFBWWDY-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.55
Rot. Bonds2

About 5-amino-1,3-di(propan-2-yl)benzimidazol-2-one

5-amino-1,3-di(propan-2-yl)benzimidazol-2-one (PubChem CID 58811990) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 5-amino-1,3-di(propan-2-yl)benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-1,3-di(propan-2-yl)benzimidazol-2-one
PubChem CID58811990
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name5-amino-1,3-di(propan-2-yl)benzimidazol-2-one
SMILESCC(C)n1c(=O)n(C(C)C)c2cc(N)ccc21
InChIInChI=1S/C13H19N3O/c1-8(2)15-11-6-5-10(14)7-12(11)16(9(3)4)13(15)17/h5-9H,14H2,1-4H3
InChIKeyYMAXWJHTFBWWDY-UHFFFAOYSA-N
XLogP2.55
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
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 5-amino-1,3-di(propan-2-yl)benzimidazol-2-one?
The IUPAC name of 5-amino-1,3-di(propan-2-yl)benzimidazol-2-one (CID 58811990) is 5-amino-1,3-di(propan-2-yl)benzimidazol-2-one.
What is the SMILES notation for 5-amino-1,3-di(propan-2-yl)benzimidazol-2-one?
The canonical SMILES for 5-amino-1,3-di(propan-2-yl)benzimidazol-2-one is CC(C)n1c(=O)n(C(C)C)c2cc(N)ccc21.
What is the InChIKey of 5-amino-1,3-di(propan-2-yl)benzimidazol-2-one?
The InChIKey is YMAXWJHTFBWWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-8(2)15-11-6-5-10(14)7-12(11)16(9(3)4)13(15)17/h5-9H,14H2,1-4H3.
What are the key properties of 5-amino-1,3-di(propan-2-yl)benzimidazol-2-one?
5-amino-1,3-di(propan-2-yl)benzimidazol-2-one has a molecular weight of 233.31 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,3-di(propan-2-yl)benzimidazol-2-one is sourced from PubChem (CID 58811990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).