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

C18H35N3O2 — CID 103398267

IUPACtert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCCCCCC(C)(C)CNC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H35N3O2/c1-7-8-9-10-18(5,6)14-20-15-13-21(12-11-19-15)16(22)23-17(2,3)4/h7-14H2,1-6H3,(H,19,20)
InChIKeyZWWLYZVIZAGFMY-UHFFFAOYSA-N
MW325.50 g/mol
LogP3.83
Rot. Bonds6

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

tert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 103398267) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is tert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID103398267
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Nametert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCCCCCC(C)(C)CNC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H35N3O2/c1-7-8-9-10-18(5,6)14-20-15-13-21(12-11-19-15)16(22)23-17(2,3)4/h7-14H2,1-6H3,(H,19,20)
InChIKeyZWWLYZVIZAGFMY-UHFFFAOYSA-N
XLogP3.83
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[(3-ethoxy-3-oxopropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398095
tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398347
tert-butyl 6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398336
tert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398284
tert-butyl 3-(2,2-dimethylheptylamino)pyrrolidine-1-carboxylate
CID 103820994
tert-butyl 6-(3-methylpentan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398022
tert-butyl 6-(propan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397846
tert-butyl 6-[(4-methylcyclohexyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397895
tert-butyl 6-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;ethane
CID 145066707
tert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106430845
tert-butyl 6-[(2-methylcyclohexyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398067
tert-butyl 6-(2-cyclopentyloxyethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398163

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 103398267) is tert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is CCCCCC(C)(C)CNC1=NCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is ZWWLYZVIZAGFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-7-8-9-10-18(5,6)14-20-15-13-21(12-11-19-15)16(22)23-17(2,3)4/h7-14H2,1-6H3,(H,19,20).
What are the key properties of tert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 325.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 103398267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).