5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one

C13H15N3O3 — CID 138388244

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(C)C1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15N3O3/c1-16-11(12(14)15-13(16)17)8-3-4-9-10(7-8)19-6-2-5-18-9/h3-4,7,11H,2,5-6H2,1H3,(H2,14,15,17)
InChIKeyIEVYGMSIZQYPGR-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.52
Rot. Bonds1

About 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one (PubChem CID 138388244) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one
PubChem CID138388244
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(C)C1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15N3O3/c1-16-11(12(14)15-13(16)17)8-3-4-9-10(7-8)19-6-2-5-18-9/h3-4,7,11H,2,5-6H2,1H3,(H2,14,15,17)
InChIKeyIEVYGMSIZQYPGR-UHFFFAOYSA-N
XLogP1.52
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one
CID 138389083
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-iminoimidazolidin-2-one
CID 138390221
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one
CID 82997073
4-imino-1-methyl-5-naphthalen-1-ylimidazolidin-2-one
CID 138388242
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione
CID 79317475
5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one
CID 138389112
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-ethylimidazolidin-2-one
CID 116980972
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylimidazolidine-2,4-dione
CID 94175440
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpiperazine
CID 82086895
1-ethyl-4-imino-5-(1-methyl-2,3-dihydroindol-5-yl)imidazolidin-2-one
CID 138389849
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one
CID 66106342
5-(2,3-difluorophenyl)-4-imino-1-methylimidazolidin-2-one
CID 138388629

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one (CID 138388244) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one is [H]/N=C1\NC(=O)N(C)C1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one?
The InChIKey is IEVYGMSIZQYPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-16-11(12(14)15-13(16)17)8-3-4-9-10(7-8)19-6-2-5-18-9/h3-4,7,11H,2,5-6H2,1H3,(H2,14,15,17).
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one?
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one has a molecular weight of 261.28 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one is sourced from PubChem (CID 138388244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).