2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone

C19H21N3O3 — CID 56900800

IUPAC2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone
SMILESCN(C)C(C(=O)N1CC(c2ccccn2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N3O3/c1-21(2)18(13-6-7-16-17(9-13)25-12-24-16)19(23)22-10-14(11-22)15-5-3-4-8-20-15/h3-9,14,18H,10-12H2,1-2H3
InChIKeyXPBXQUJQZYGJOE-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.04
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone

2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone (PubChem CID 56900800) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone
PubChem CID56900800
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone
SMILESCN(C)C(C(=O)N1CC(c2ccccn2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N3O3/c1-21(2)18(13-6-7-16-17(9-13)25-12-24-16)19(23)22-10-14(11-22)15-5-3-4-8-20-15/h3-9,14,18H,10-12H2,1-2H3
InChIKeyXPBXQUJQZYGJOE-UHFFFAOYSA-N
XLogP2.04
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone (CID 56900800) is 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone is CN(C)C(C(=O)N1CC(c2ccccn2)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone?
The InChIKey is XPBXQUJQZYGJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-21(2)18(13-6-7-16-17(9-13)25-12-24-16)19(23)22-10-14(11-22)15-5-3-4-8-20-15/h3-9,14,18H,10-12H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone?
2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone has a molecular weight of 339.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-(3-pyridin-2-ylazetidin-1-yl)ethanone is sourced from PubChem (CID 56900800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).