tert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate

C16H31N3O3 — CID 103398370

IUPACtert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCCCCOCCCNC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H31N3O3/c1-5-6-11-21-12-7-8-17-14-13-19(10-9-18-14)15(20)22-16(2,3)4/h5-13H2,1-4H3,(H,17,18)
InChIKeyIWCYOKXUIOLMID-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.43
Rot. Bonds7

About tert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 103398370) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID103398370
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCCCCOCCCNC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H31N3O3/c1-5-6-11-21-12-7-8-17-14-13-19(10-9-18-14)15(20)22-16(2,3)4/h5-13H2,1-4H3,(H,17,18)
InChIKeyIWCYOKXUIOLMID-UHFFFAOYSA-N
XLogP2.43
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 103398370) is tert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is CCCCOCCCNC1=NCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is IWCYOKXUIOLMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-5-6-11-21-12-7-8-17-14-13-19(10-9-18-14)15(20)22-16(2,3)4/h5-13H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 103398370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).