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

C13H17N3O2 — CID 62213868

IUPAC5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESNC(c1ccc2[nH]c(=O)[nH]c2c1)C1CCCCO1
InChIInChI=1S/C13H17N3O2/c14-12(11-3-1-2-6-18-11)8-4-5-9-10(7-8)16-13(17)15-9/h4-5,7,11-12H,1-3,6,14H2,(H2,15,16,17)
InChIKeyDMGLFDPBHJLIOI-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.43
Rot. Bonds2

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

5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 62213868) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID62213868
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESNC(c1ccc2[nH]c(=O)[nH]c2c1)C1CCCCO1
InChIInChI=1S/C13H17N3O2/c14-12(11-3-1-2-6-18-11)8-4-5-9-10(7-8)16-13(17)15-9/h4-5,7,11-12H,1-3,6,14H2,(H2,15,16,17)
InChIKeyDMGLFDPBHJLIOI-UHFFFAOYSA-N
XLogP1.43
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one (CID 62213868) is 5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one is NC(c1ccc2[nH]c(=O)[nH]c2c1)C1CCCCO1.
What is the InChIKey of 5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is DMGLFDPBHJLIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-12(11-3-1-2-6-18-11)8-4-5-9-10(7-8)16-13(17)15-9/h4-5,7,11-12H,1-3,6,14H2,(H2,15,16,17).
What are the key properties of 5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 247.30 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 62213868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).