2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide

C12H16N2O3 — CID 82496768

IUPAC2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide
SMILESCN(C(=O)CN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H16N2O3/c1-14(12(15)8-13)9-3-4-10-11(7-9)17-6-2-5-16-10/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyWNNJVTNGSQNJOV-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.77
Rot. Bonds2

About 2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide

2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide (PubChem CID 82496768) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide
PubChem CID82496768
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide
SMILESCN(C(=O)CN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H16N2O3/c1-14(12(15)8-13)9-3-4-10-11(7-9)17-6-2-5-16-10/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyWNNJVTNGSQNJOV-UHFFFAOYSA-N
XLogP0.77
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 28794596
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide
CID 115167016
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-sulfanylpropanamide
CID 115167712
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 110752776
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-methyloxamide
CID 115191645
N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-methylacetamide
CID 69228367
N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylacetamide
CID 115167015
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-phenylpropanamide
CID 110752814
1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol
CID 115136845
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131746
2-(4-aminocyclohexyl)oxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 167812638
[2-(N-methylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 43026537

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide?
The IUPAC name of 2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide (CID 82496768) is 2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide.
What is the SMILES notation for 2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide?
The canonical SMILES for 2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide is CN(C(=O)CN)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide?
The InChIKey is WNNJVTNGSQNJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-14(12(15)8-13)9-3-4-10-11(7-9)17-6-2-5-16-10/h3-4,7H,2,5-6,8,13H2,1H3.
What are the key properties of 2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide?
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide has a molecular weight of 236.27 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide is sourced from PubChem (CID 82496768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).