methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate

C11H14N2O4 — CID 43551379

IUPACmethyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate
SMILESCOC(=O)Nc1cc2c(cc1N)OCCCO2
InChIInChI=1S/C11H14N2O4/c1-15-11(14)13-8-6-10-9(5-7(8)12)16-3-2-4-17-10/h5-6H,2-4,12H2,1H3,(H,13,14)
InChIKeyXFEIWXFEMHVGHG-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.61
Rot. Bonds1

About methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate

methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate (PubChem CID 43551379) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate
PubChem CID43551379
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namemethyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate
SMILESCOC(=O)Nc1cc2c(cc1N)OCCCO2
InChIInChI=1S/C11H14N2O4/c1-15-11(14)13-8-6-10-9(5-7(8)12)16-3-2-4-17-10/h5-6H,2-4,12H2,1H3,(H,13,14)
InChIKeyXFEIWXFEMHVGHG-UHFFFAOYSA-N
XLogP1.61
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949183
1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea
CID 43551276
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide
CID 43549090
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide
CID 43548135
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide
CID 79754636
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide
CID 65199939
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide
CID 43549100
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide
CID 62585586
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
CID 43548167
methyl N-(2-amino-4,5-dimethoxyphenyl)carbamate
CID 43551388
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 43548175

Frequently Asked Questions

What is the IUPAC name of methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate?
The IUPAC name of methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate (CID 43551379) is methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate.
What is the SMILES notation for methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate?
The canonical SMILES for methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate is COC(=O)Nc1cc2c(cc1N)OCCCO2.
What is the InChIKey of methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate?
The InChIKey is XFEIWXFEMHVGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-15-11(14)13-8-6-10-9(5-7(8)12)16-3-2-4-17-10/h5-6H,2-4,12H2,1H3,(H,13,14).
What are the key properties of methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate?
methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate has a molecular weight of 238.24 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate is sourced from PubChem (CID 43551379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).