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

C15H29N3O3 — CID 103398299

IUPACtert-butyl 6-(3-propoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCCCOCCCNC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H29N3O3/c1-5-10-20-11-6-7-16-13-12-18(9-8-17-13)14(19)21-15(2,3)4/h5-12H2,1-4H3,(H,16,17)
InChIKeySPMNZABVFXLCMB-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.04
Rot. Bonds6

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

tert-butyl 6-(3-propoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 103398299) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is tert-butyl 6-(3-propoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-propoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID103398299
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Nametert-butyl 6-(3-propoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCCCOCCCNC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H29N3O3/c1-5-10-20-11-6-7-16-13-12-18(9-8-17-13)14(19)21-15(2,3)4/h5-12H2,1-4H3,(H,16,17)
InChIKeySPMNZABVFXLCMB-UHFFFAOYSA-N
XLogP2.04
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.04
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-propoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-(3-propoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 103398299) is tert-butyl 6-(3-propoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-propoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-(3-propoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is CCCOCCCNC1=NCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-(3-propoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is SPMNZABVFXLCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-5-10-20-11-6-7-16-13-12-18(9-8-17-13)14(19)21-15(2,3)4/h5-12H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl 6-(3-propoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-(3-propoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 299.42 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-propoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 103398299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).