2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

C18H23N3O3 — CID 95060745

IUPAC2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)Cn1cnc2cc3c(cc21)OCCO3
InChIInChI=1S/C18H23N3O3/c1-12-4-3-5-13(2)21(12)18(22)10-20-11-19-14-8-16-17(9-15(14)20)24-7-6-23-16/h8-9,11-13H,3-7,10H2,1-2H3/t12-,13-/m1/s1
InChIKeyKSZUTCJQNXURRR-CHWSQXEVSA-N
MW329.40 g/mol
LogP2.60
Rot. Bonds2

About 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 95060745) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID95060745
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)Cn1cnc2cc3c(cc21)OCCO3
InChIInChI=1S/C18H23N3O3/c1-12-4-3-5-13(2)21(12)18(22)10-20-11-19-14-8-16-17(9-15(14)20)24-7-6-23-16/h8-9,11-13H,3-7,10H2,1-2H3/t12-,13-/m1/s1
InChIKeyKSZUTCJQNXURRR-CHWSQXEVSA-N
XLogP2.60
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (CID 95060745) is 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1cnc2cc3c(cc21)OCCO3.
What is the InChIKey of 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is KSZUTCJQNXURRR-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-4-3-5-13(2)21(12)18(22)10-20-11-19-14-8-16-17(9-15(14)20)24-7-6-23-16/h8-9,11-13H,3-7,10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 329.40 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 95060745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).