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

C12H15N3O5 — CID 47132568

IUPACmethyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate
SMILESCOC(=O)NNC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H15N3O5/c1-18-12(17)15-14-11(16)13-8-3-4-9-10(7-8)20-6-2-5-19-9/h3-4,7H,2,5-6H2,1H3,(H,15,17)(H2,13,14,16)
InChIKeyJZLMKOWWWHCDCO-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.24
Rot. Bonds1

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

methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate (PubChem CID 47132568) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate.

Molecular Properties

Compound Namemethyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate
PubChem CID47132568
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Namemethyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate
SMILESCOC(=O)NNC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H15N3O5/c1-18-12(17)15-14-11(16)13-8-3-4-9-10(7-8)20-6-2-5-19-9/h3-4,7H,2,5-6H2,1H3,(H,15,17)(H2,13,14,16)
InChIKeyJZLMKOWWWHCDCO-UHFFFAOYSA-N
XLogP1.24
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide
CID 78906680
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
methyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]carbamate
CID 112989260
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372026
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-2-(methylamino)propanamide
CID 62834660
trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide
CID 30795803
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethylamino)acetamide
CID 78908360

Frequently Asked Questions

What is the IUPAC name of methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate?
The IUPAC name of methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate (CID 47132568) is methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate.
What is the SMILES notation for methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate?
The canonical SMILES for methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate is COC(=O)NNC(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate?
The InChIKey is JZLMKOWWWHCDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-18-12(17)15-14-11(16)13-8-3-4-9-10(7-8)20-6-2-5-19-9/h3-4,7H,2,5-6H2,1H3,(H,15,17)(H2,13,14,16).
What are the key properties of methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate?
methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate has a molecular weight of 281.27 g/mol, XLogP of 1.24, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate is sourced from PubChem (CID 47132568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).