2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide

C13H19N3O3 — CID 77026066

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide
SMILESCCC(Nc1ccc2c(c1)OCCCO2)C(N)=NO
InChIInChI=1S/C13H19N3O3/c1-2-10(13(14)16-17)15-9-4-5-11-12(8-9)19-7-3-6-18-11/h4-5,8,10,15,17H,2-3,6-7H2,1H3,(H2,14,16)
InChIKeyXLHIMWCVFINRJJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.78
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide (PubChem CID 77026066) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide
PubChem CID77026066
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide
SMILESCCC(Nc1ccc2c(c1)OCCCO2)C(N)=NO
InChIInChI=1S/C13H19N3O3/c1-2-10(13(14)16-17)15-9-4-5-11-12(8-9)19-7-3-6-18-11/h4-5,8,10,15,17H,2-3,6-7H2,1H3,(H2,14,16)
InChIKeyXLHIMWCVFINRJJ-UHFFFAOYSA-N
XLogP1.78
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925440
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate
CID 103868338
N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 113482416
2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide
CID 77028281
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide
CID 77025813
(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
CID 43156032
N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 43112666
2-(3-chloroanilino)-N'-hydroxybutanimidamide
CID 77026492
2-(3-ethylanilino)-N'-hydroxybutanimidamide
CID 77027287
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
CID 115137266
N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43129743
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide (CID 77026066) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide is CCC(Nc1ccc2c(c1)OCCCO2)C(N)=NO.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide?
The InChIKey is XLHIMWCVFINRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-10(13(14)16-17)15-9-4-5-11-12(8-9)19-7-3-6-18-11/h4-5,8,10,15,17H,2-3,6-7H2,1H3,(H2,14,16).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide has a molecular weight of 265.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide is sourced from PubChem (CID 77026066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).