N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride

C13H22ClN3O3 — CID 24834938

IUPACN'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride
SMILESCN(C)CC/N=C(\N)C1COc2ccccc2O1.Cl.O
InChIInChI=1S/C13H19N3O2.ClH.H2O/c1-16(2)8-7-15-13(14)12-9-17-10-5-3-4-6-11(10)18-12;;/h3-6,12H,7-9H2,1-2H3,(H2,14,15);1H;1H2
InChIKeyCEPKHELCQGXKRQ-UHFFFAOYSA-N
MW303.79 g/mol
LogP0.34
Rot. Bonds4

About N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride

N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride (PubChem CID 24834938) has the molecular formula C13H22ClN3O3 and a molecular weight of 303.79 g/mol. Its IUPAC name is N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride
PubChem CID24834938
Molecular FormulaC13H22ClN3O3
Molecular Weight303.79 g/mol
Exact Mass303.13
IUPAC NameN'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride
SMILESCN(C)CC/N=C(\N)C1COc2ccccc2O1.Cl.O
InChIInChI=1S/C13H19N3O2.ClH.H2O/c1-16(2)8-7-15-13(14)12-9-17-10-5-3-4-6-11(10)18-12;;/h3-6,12H,7-9H2,1-2H3,(H2,14,15);1H;1H2
InChIKeyCEPKHELCQGXKRQ-UHFFFAOYSA-N
XLogP0.34
TPSA91.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 50.34
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-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride
CID 3076218
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-(2-amino-2-hydroxyiminoethyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 76929190
N-[N-[2-(diethylamino)ethyl]-C-(2,3-dihydro-1,4-benzodioxin-3-yl)carbonimidoyl]acetamide;hydrochloride
CID 3076224
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
N-(2-hydroxy-2-methylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 79291238
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride?
The IUPAC name of N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride (CID 24834938) is N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride.
What is the SMILES notation for N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride?
The canonical SMILES for N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride is CN(C)CC/N=C(\N)C1COc2ccccc2O1.Cl.O.
What is the InChIKey of N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride?
The InChIKey is CEPKHELCQGXKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.ClH.H2O/c1-16(2)8-7-15-13(14)12-9-17-10-5-3-4-6-11(10)18-12;;/h3-6,12H,7-9H2,1-2H3,(H2,14,15);1H;1H2.
What are the key properties of N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride?
N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride is sourced from PubChem (CID 24834938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).