3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide

C14H21N3O3 — CID 77025598

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21N3O3/c1-10(8-14(15)17-18)16-5-4-11-2-3-12-13(9-11)20-7-6-19-12/h2-3,9-10,16,18H,4-8H2,1H3,(H2,15,17)
InChIKeyZZONRQKIJNCZMA-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.11
Rot. Bonds6

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide (PubChem CID 77025598) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide
PubChem CID77025598
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21N3O3/c1-10(8-14(15)17-18)16-5-4-11-2-3-12-13(9-11)20-7-6-19-12/h2-3,9-10,16,18H,4-8H2,1H3,(H2,15,17)
InChIKeyZZONRQKIJNCZMA-UHFFFAOYSA-N
XLogP1.11
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206548
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybutan-2-amine
CID 115706288
2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide
CID 42908832
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
CID 60884759
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]pentan-2-ol
CID 113376192
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylpropan-2-amine
CID 95419422
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-methylphenyl)ethanamine
CID 43824553
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007
1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine
CID 116510665
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897255
1-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]propan-2-amine
CID 107859705
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine
CID 62363493

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide (CID 77025598) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide is CC(CC(N)=NO)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide?
The InChIKey is ZZONRQKIJNCZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(8-14(15)17-18)16-5-4-11-2-3-12-13(9-11)20-7-6-19-12/h2-3,9-10,16,18H,4-8H2,1H3,(H2,15,17).
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide has a molecular weight of 279.34 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77025598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).