tert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate

C16H31N3O3 — CID 103398089

IUPACtert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)CCOCCNC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H31N3O3/c1-13(2)6-10-21-11-8-18-14-12-19(9-7-17-14)15(20)22-16(3,4)5/h13H,6-12H2,1-5H3,(H,17,18)
InChIKeyPBXWNHSVPDDGJM-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.29
Rot. Bonds6

About tert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 103398089) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID103398089
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)CCOCCNC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H31N3O3/c1-13(2)6-10-21-11-8-18-14-12-19(9-7-17-14)15(20)22-16(3,4)5/h13H,6-12H2,1-5H3,(H,17,18)
InChIKeyPBXWNHSVPDDGJM-UHFFFAOYSA-N
XLogP2.29
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.29
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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Related Compounds

tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398165
tert-butyl 6-[2-(2,2-difluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105912977
tert-butyl 6-(2-methoxyethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397848
tert-butyl 6-(1-methoxypropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397867
tert-butyl 6-(2-morpholin-4-ylethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397888
tert-butyl 6-(3-ethoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397893
tert-butyl 6-(2-hydroxyethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397897
tert-butyl 6-(3-morpholin-4-ylpropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397907
tert-butyl 6-(2-ethoxyethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397941
tert-butyl 6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397944
tert-butyl 6-(oxolan-3-ylmethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397990
tert-butyl 6-(2-butoxyethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 103398089) is tert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate is CC(C)CCOCCNC1=NCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is PBXWNHSVPDDGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-13(2)6-10-21-11-8-18-14-12-19(9-7-17-14)15(20)22-16(3,4)5/h13H,6-12H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(3-methylbutoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 103398089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).