N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide

C13H15NO4 — CID 115166358

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide
SMILESCN(Cc1ccc2c(c1)OCCCO2)C(=O)C=O
InChIInChI=1S/C13H15NO4/c1-14(13(16)9-15)8-10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeySEBUOMAOTKKJFJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.01
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide (PubChem CID 115166358) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide
PubChem CID115166358
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide
SMILESCN(Cc1ccc2c(c1)OCCCO2)C(=O)C=O
InChIInChI=1S/C13H15NO4/c1-14(13(16)9-15)8-10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeySEBUOMAOTKKJFJ-UHFFFAOYSA-N
XLogP1.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide
CID 115167257
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-hydroxy-N-methylpropanamide
CID 115139146
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
CID 65063169
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide
CID 115649422
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
N-[(3,4-dimethylphenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166333
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
N-methyl-N-[(6-methylnaphthalen-2-yl)methyl]-2-oxoacetamide
CID 115166473
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethyl-N-methylbutanamide
CID 79814212
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 43055213
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea
CID 8676777

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide (CID 115166358) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide is CN(Cc1ccc2c(c1)OCCCO2)C(=O)C=O.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide?
The InChIKey is SEBUOMAOTKKJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14(13(16)9-15)8-10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide has a molecular weight of 249.27 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide is sourced from PubChem (CID 115166358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).