N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride

C15H25Cl2N3O2 — CID 3076218

IUPACN'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride
SMILESCCN(CC)CC/N=C(\N)C1COc2ccccc2O1.Cl.Cl
InChIInChI=1S/C15H23N3O2.2ClH/c1-3-18(4-2)10-9-17-15(16)14-11-19-12-7-5-6-8-13(12)20-14;;/h5-8,14H,3-4,9-11H2,1-2H3,(H2,16,17);2*1H
InChIKeyLSTXZYMUZGALQI-UHFFFAOYSA-N
MW350.29 g/mol
LogP2.37
Rot. Bonds6

About N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride

N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride (PubChem CID 3076218) has the molecular formula C15H25Cl2N3O2 and a molecular weight of 350.29 g/mol. Its IUPAC name is N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride
PubChem CID3076218
Molecular FormulaC15H25Cl2N3O2
Molecular Weight350.29 g/mol
Exact Mass349.13
IUPAC NameN'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride
SMILESCCN(CC)CC/N=C(\N)C1COc2ccccc2O1.Cl.Cl
InChIInChI=1S/C15H23N3O2.2ClH/c1-3-18(4-2)10-9-17-15(16)14-11-19-12-7-5-6-8-13(12)20-14;;/h5-8,14H,3-4,9-11H2,1-2H3,(H2,16,17);2*1H
InChIKeyLSTXZYMUZGALQI-UHFFFAOYSA-N
XLogP2.37
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride
CID 24834938
N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride
CID 3076224
N'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 65352140
N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride
CID 3076222
(3S)-N'-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 7210185
(3S)-N'-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 7203782
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride
CID 134109585
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 76929190
(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7577414
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one
CID 82919719

Frequently Asked Questions

What is the IUPAC name of N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride?
The IUPAC name of N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride (CID 3076218) is N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride is CCN(CC)CC/N=C(\N)C1COc2ccccc2O1.Cl.Cl.
What is the InChIKey of N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride?
The InChIKey is LSTXZYMUZGALQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.2ClH/c1-3-18(4-2)10-9-17-15(16)14-11-19-12-7-5-6-8-13(12)20-14;;/h5-8,14H,3-4,9-11H2,1-2H3,(H2,16,17);2*1H.
What are the key properties of N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride?
N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride has a molecular weight of 350.29 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride is sourced from PubChem (CID 3076218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).