5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one

C14H19N3O3 — CID 61024867

IUPAC5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(NCC1COCCO1)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H19N3O3/c1-9(15-7-11-8-19-4-5-20-11)10-2-3-12-13(6-10)17-14(18)16-12/h2-3,6,9,11,15H,4-5,7-8H2,1H3,(H2,16,17,18)
InChIKeyKHRKKTXOMHPIRR-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.92
Rot. Bonds4

About 5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one

5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 61024867) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID61024867
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(NCC1COCCO1)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H19N3O3/c1-9(15-7-11-8-19-4-5-20-11)10-2-3-12-13(6-10)17-14(18)16-12/h2-3,6,9,11,15H,4-5,7-8H2,1H3,(H2,16,17,18)
InChIKeyKHRKKTXOMHPIRR-UHFFFAOYSA-N
XLogP0.92
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one (CID 61024867) is 5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one is CC(NCC1COCCO1)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is KHRKKTXOMHPIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9(15-7-11-8-19-4-5-20-11)10-2-3-12-13(6-10)17-14(18)16-12/h2-3,6,9,11,15H,4-5,7-8H2,1H3,(H2,16,17,18).
What are the key properties of 5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 277.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 61024867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).