tert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate

C12H22N4O3 — CID 106396801

IUPACtert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCCc1ncon1
InChIInChI=1S/C12H22N4O3/c1-12(2,3)19-11(17)14-7-4-6-13-8-5-10-15-9-18-16-10/h9,13H,4-8H2,1-3H3,(H,14,17)
InChIKeyVFOZBZVPCYDPHX-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.12
Rot. Bonds7

About tert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate

tert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate (PubChem CID 106396801) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate
PubChem CID106396801
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Nametert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCCc1ncon1
InChIInChI=1S/C12H22N4O3/c1-12(2,3)19-11(17)14-7-4-6-13-8-5-10-15-9-18-16-10/h9,13H,4-8H2,1-3H3,(H,14,17)
InChIKeyVFOZBZVPCYDPHX-UHFFFAOYSA-N
XLogP1.12
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
2-hydroxy-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]propanamide
CID 106509755
methyl 2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]acetate
CID 106401045
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[[2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]cyclopentyl]methyl]carbamate
CID 106395906
CID 58849446
CID 58849446
tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate
CID 107094658
3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanamide
CID 106400586
tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106396136
tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
tert-butyl N-[4-[2-(5-methyl-2-pyridinyl)ethylamino]butyl]carbamate
CID 68888242
tert-butyl N-[3-[3-(tert-butylamino)propylamino]propyl]carbamate
CID 139566779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate (CID 106396801) is tert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNCCc1ncon1.
What is the InChIKey of tert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate?
The InChIKey is VFOZBZVPCYDPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-12(2,3)19-11(17)14-7-4-6-13-8-5-10-15-9-18-16-10/h9,13H,4-8H2,1-3H3,(H,14,17).
What are the key properties of tert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate?
tert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate has a molecular weight of 270.33 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propyl]carbamate is sourced from PubChem (CID 106396801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).