N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine

C16H19N3O3 — CID 133385646

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine
SMILESCCOc1cncc(NCc2cccc3c2OCCCO3)n1
InChIInChI=1S/C16H19N3O3/c1-2-20-15-11-17-10-14(19-15)18-9-12-5-3-6-13-16(12)22-8-4-7-21-13/h3,5-6,10-11H,2,4,7-9H2,1H3,(H,18,19)
InChIKeyWKFLIROKNZFABC-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.65
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine (PubChem CID 133385646) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine
PubChem CID133385646
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine
SMILESCCOc1cncc(NCc2cccc3c2OCCCO3)n1
InChIInChI=1S/C16H19N3O3/c1-2-20-15-11-17-10-14(19-15)18-9-12-5-3-6-13-16(12)22-8-4-7-21-13/h3,5-6,10-11H,2,4,7-9H2,1H3,(H,18,19)
InChIKeyWKFLIROKNZFABC-UHFFFAOYSA-N
XLogP2.65
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyrazine-2-carboxamide
CID 133385526
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
CID 133385486
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5,6,7,8-tetrahydroquinoxalin-2-amine
CID 154758241
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 133385479
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide
CID 133385493
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 133385590
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine
CID 133385669
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine
CID 136572121
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid
CID 122054456
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine
CID 133385570
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine
CID 107234461

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine (CID 133385646) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine is CCOc1cncc(NCc2cccc3c2OCCCO3)n1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine?
The InChIKey is WKFLIROKNZFABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-20-15-11-17-10-14(19-15)18-9-12-5-3-6-13-16(12)22-8-4-7-21-13/h3,5-6,10-11H,2,4,7-9H2,1H3,(H,18,19).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine has a molecular weight of 301.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine is sourced from PubChem (CID 133385646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).