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

C13H18N2O3 — CID 60869546

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide
SMILESCNC(=O)CNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18N2O3/c1-14-13(16)9-15-8-10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7,15H,2,5-6,8-9H2,1H3,(H,14,16)
InChIKeySUMUPUNNGIRJBT-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.68
Rot. Bonds4

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide (PubChem CID 60869546) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide
PubChem CID60869546
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide
SMILESCNC(=O)CNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18N2O3/c1-14-13(16)9-15-8-10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7,15H,2,5-6,8-9H2,1H3,(H,14,16)
InChIKeySUMUPUNNGIRJBT-UHFFFAOYSA-N
XLogP0.68
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde
CID 115222892
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate
CID 60870308
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]-N-methylacetamide
CID 8771944
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide
CID 60871279

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide (CID 60869546) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide is CNC(=O)CNCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide?
The InChIKey is SUMUPUNNGIRJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14-13(16)9-15-8-10-3-4-11-12(7-10)18-6-2-5-17-11/h3-4,7,15H,2,5-6,8-9H2,1H3,(H,14,16).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide has a molecular weight of 250.30 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide is sourced from PubChem (CID 60869546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).