5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one

C12H15N3O3 — CID 62797798

IUPAC5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESNC(c1ccc2[nH]c(=O)[nH]c2c1)C1COCCO1
InChIInChI=1S/C12H15N3O3/c13-11(10-6-17-3-4-18-10)7-1-2-8-9(5-7)15-12(16)14-8/h1-2,5,10-11H,3-4,6,13H2,(H2,14,15,16)
InChIKeyARNDCUUZRGKRTE-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.27
Rot. Bonds2

About 5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one

5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 62797798) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID62797798
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESNC(c1ccc2[nH]c(=O)[nH]c2c1)C1COCCO1
InChIInChI=1S/C12H15N3O3/c13-11(10-6-17-3-4-18-10)7-1-2-8-9(5-7)15-12(16)14-8/h1-2,5,10-11H,3-4,6,13H2,(H2,14,15,16)
InChIKeyARNDCUUZRGKRTE-UHFFFAOYSA-N
XLogP0.27
TPSA93.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one (CID 62797798) is 5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one is NC(c1ccc2[nH]c(=O)[nH]c2c1)C1COCCO1.
What is the InChIKey of 5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ARNDCUUZRGKRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-11(10-6-17-3-4-18-10)7-1-2-8-9(5-7)15-12(16)14-8/h1-2,5,10-11H,3-4,6,13H2,(H2,14,15,16).
What are the key properties of 5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 249.27 g/mol, XLogP of 0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino(1,4-dioxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 62797798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).