5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one

C20H25N3O3 — CID 118896569

IUPAC5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one
SMILESCC(C)CCOc1cccc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1
InChIInChI=1S/C20H25N3O3/c1-13(2)8-9-25-14-6-5-7-15(10-14)26-19-12-18-17(11-16(19)21)22(3)20(24)23(18)4/h5-7,10-13H,8-9,21H2,1-4H3
InChIKeyFXXUTOYSNUQLOO-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.68
Rot. Bonds6

About 5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one

5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one (PubChem CID 118896569) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one
PubChem CID118896569
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one
SMILESCC(C)CCOc1cccc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1
InChIInChI=1S/C20H25N3O3/c1-13(2)8-9-25-14-6-5-7-15(10-14)26-19-12-18-17(11-16(19)21)22(3)20(24)23(18)4/h5-7,10-13H,8-9,21H2,1-4H3
InChIKeyFXXUTOYSNUQLOO-UHFFFAOYSA-N
XLogP3.68
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one?
The IUPAC name of 5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one (CID 118896569) is 5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one.
What is the SMILES notation for 5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one?
The canonical SMILES for 5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one is CC(C)CCOc1cccc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1.
What is the InChIKey of 5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one?
The InChIKey is FXXUTOYSNUQLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13(2)8-9-25-14-6-5-7-15(10-14)26-19-12-18-17(11-16(19)21)22(3)20(24)23(18)4/h5-7,10-13H,8-9,21H2,1-4H3.
What are the key properties of 5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one?
5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one has a molecular weight of 355.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one is sourced from PubChem (CID 118896569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).