3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea

C11H14N2O3 — CID 66502369

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
SMILESNC(=O)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H14N2O3/c12-11(14)13-7-8-2-3-9-10(6-8)16-5-1-4-15-9/h2-3,6H,1,4-5,7H2,(H3,12,13,14)
InChIKeyFSNFVTFPIWRMHI-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.02
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea

3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea (PubChem CID 66502369) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
PubChem CID66502369
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
SMILESNC(=O)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H14N2O3/c12-11(14)13-7-8-2-3-9-10(6-8)16-5-1-4-15-9/h2-3,6H,1,4-5,7H2,(H3,12,13,14)
InChIKeyFSNFVTFPIWRMHI-UHFFFAOYSA-N
XLogP1.02
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
CID 119307654
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
CID 115154170
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid
CID 122000428
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate
CID 110780538
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide
CID 98037542
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
2-[1-(aminomethyl)cyclobutyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 81172247
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea (CID 66502369) is 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea is NC(=O)NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea?
The InChIKey is FSNFVTFPIWRMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c12-11(14)13-7-8-2-3-9-10(6-8)16-5-1-4-15-9/h2-3,6H,1,4-5,7H2,(H3,12,13,14).
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea?
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea has a molecular weight of 222.24 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea is sourced from PubChem (CID 66502369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).