1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone

C14H19NO3 — CID 117376239

IUPAC1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1ccc2c(c1)OCC(C)(C)CO2
InChIInChI=1S/C14H19NO3/c1-14(2)8-17-12-5-4-10(11(16)7-15-3)6-13(12)18-9-14/h4-6,15H,7-9H2,1-3H3
InChIKeyRSNZFSDLQLIGQT-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.89
Rot. Bonds3

About 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone

1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone (PubChem CID 117376239) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
PubChem CID117376239
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1ccc2c(c1)OCC(C)(C)CO2
InChIInChI=1S/C14H19NO3/c1-14(2)8-17-12-5-4-10(11(16)7-15-3)6-13(12)18-9-14/h4-6,15H,7-9H2,1-3H3
InChIKeyRSNZFSDLQLIGQT-UHFFFAOYSA-N
XLogP1.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone
CID 117370349
3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
CID 100604062
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid
CID 18989988
N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100602846
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide
CID 82116531
N-(4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100603181
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100606540
1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone
CID 143294185
1-(1,3-benzodioxol-5-yl)-2-(1,2,2-trifluoroethylamino)ethanone;ethane
CID 167488926
1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone
CID 94268915

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone?
The IUPAC name of 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone (CID 117376239) is 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone is CNCC(=O)c1ccc2c(c1)OCC(C)(C)CO2.
What is the InChIKey of 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone?
The InChIKey is RSNZFSDLQLIGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2)8-17-12-5-4-10(11(16)7-15-3)6-13(12)18-9-14/h4-6,15H,7-9H2,1-3H3.
What are the key properties of 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone?
1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone has a molecular weight of 249.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone is sourced from PubChem (CID 117376239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).