2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone

C18H21N3O3 — CID 163350017

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone
SMILESCCc1nccn1CC1CN(C(=O)c2cccc3c2OCCO3)C1
InChIInChI=1S/C18H21N3O3/c1-2-16-19-6-7-20(16)10-13-11-21(12-13)18(22)14-4-3-5-15-17(14)24-9-8-23-15/h3-7,13H,2,8-12H2,1H3
InChIKeyVGUWWVLVERGEQV-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.99
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone (PubChem CID 163350017) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone
PubChem CID163350017
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone
SMILESCCc1nccn1CC1CN(C(=O)c2cccc3c2OCCO3)C1
InChIInChI=1S/C18H21N3O3/c1-2-16-19-6-7-20(16)10-13-11-21(12-13)18(22)14-4-3-5-15-17(14)24-9-8-23-15/h3-7,13H,2,8-12H2,1H3
InChIKeyVGUWWVLVERGEQV-UHFFFAOYSA-N
XLogP1.99
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-5-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746515
[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 163351672
(2-bromophenyl)-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90492757
[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 90493290
2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 99606745
[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 97369190
2,3-dihydro-1,4-benzodioxin-5-yl-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 52537836
2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-[(6-methyl-2-pyridinyl)methyl]piperidin-1-yl]methanone
CID 124980830
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 102938298
2,3-dihydro-1,4-benzodioxin-5-yl-[(2R)-2-[3-(methylamino)pyrazin-2-yl]morpholin-4-yl]methanone
CID 124948136
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 126933296
N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide
CID 110133091

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone (CID 163350017) is 2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone is CCc1nccn1CC1CN(C(=O)c2cccc3c2OCCO3)C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone?
The InChIKey is VGUWWVLVERGEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-16-19-6-7-20(16)10-13-11-21(12-13)18(22)14-4-3-5-15-17(14)24-9-8-23-15/h3-7,13H,2,8-12H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone has a molecular weight of 327.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 163350017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).