tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate

C12H25N3O3 — CID 112688730

IUPACtert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate
SMILESCCCNC(=O)CNCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H25N3O3/c1-5-6-14-10(16)9-13-7-8-15-11(17)18-12(2,3)4/h13H,5-9H2,1-4H3,(H,14,16)(H,15,17)
InChIKeyDVOPJRQAOYEJBV-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.63
Rot. Bonds7

About tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate (PubChem CID 112688730) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate
PubChem CID112688730
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Nametert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate
SMILESCCCNC(=O)CNCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H25N3O3/c1-5-6-14-10(16)9-13-7-8-15-11(17)18-12(2,3)4/h13H,5-9H2,1-4H3,(H,14,16)(H,15,17)
InChIKeyDVOPJRQAOYEJBV-UHFFFAOYSA-N
XLogP0.63
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.63
H-Bond Donors ≤ 53
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 N-[2-(propylamino)ethyl]carbamate
CID 14925149
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
tert-butyl N-[2-(2-bromoprop-2-enylamino)ethyl]carbamate
CID 115614738
tert-butyl N-[2-(octadecylamino)ethyl]carbamate
CID 168851346
tert-butyl N-[4-(propylamino)butyl]carbamate
CID 86071285
tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate
CID 112688734
tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate
CID 163381103
tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate
CID 19420462
tert-butyl N-[2-oxo-2-(propylamino)ethyl]sulfonylcarbamate
CID 89271314
tert-butyl N-butylcarbamate;methane
CID 153346289

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate (CID 112688730) is tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate is CCCNC(=O)CNCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate?
The InChIKey is DVOPJRQAOYEJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-5-6-14-10(16)9-13-7-8-15-11(17)18-12(2,3)4/h13H,5-9H2,1-4H3,(H,14,16)(H,15,17).
What are the key properties of tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 112688730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).