N-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide

C12H17N3O3 — CID 62543345

IUPACN-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide
SMILESCOCC/N=C(\NN)c1cccc2c1OCCO2
InChIInChI=1S/C12H17N3O3/c1-16-6-5-14-12(15-13)9-3-2-4-10-11(9)18-8-7-17-10/h2-4H,5-8,13H2,1H3,(H,14,15)
InChIKeyISNPPOSEEHZXCD-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.31
Rot. Bonds4

About N-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide

N-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide (PubChem CID 62543345) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide
PubChem CID62543345
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide
SMILESCOCC/N=C(\NN)c1cccc2c1OCCO2
InChIInChI=1S/C12H17N3O3/c1-16-6-5-14-12(15-13)9-3-2-4-10-11(9)18-8-7-17-10/h2-4H,5-8,13H2,1H3,(H,14,15)
InChIKeyISNPPOSEEHZXCD-UHFFFAOYSA-N
XLogP0.31
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-amino-2-chloro-N'-(2-methoxyethyl)benzenecarboximidamide
CID 62544326
N-amino-2,3-dimethoxy-N'-(2-methoxyethyl)benzenecarboximidamide
CID 62543676
N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114298845
propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 43614674
N-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepine-5-carboximidamide
CID 116516268
N-amino-2-methoxy-N'-(2-methoxyethyl)-5-methylbenzenecarboximidamide
CID 62543831
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666688
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63733821
N-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52775190
N-amino-N'-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboximidamide
CID 55213948
N-(1-amino-4-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106356919

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide?
The IUPAC name of N-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide (CID 62543345) is N-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide.
What is the SMILES notation for N-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide?
The canonical SMILES for N-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide is COCC/N=C(\NN)c1cccc2c1OCCO2.
What is the InChIKey of N-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide?
The InChIKey is ISNPPOSEEHZXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-16-6-5-14-12(15-13)9-3-2-4-10-11(9)18-8-7-17-10/h2-4H,5-8,13H2,1H3,(H,14,15).
What are the key properties of N-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide?
N-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide has a molecular weight of 251.29 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboximidamide is sourced from PubChem (CID 62543345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).