tert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate

C13H29N3O4 — CID 142525201

IUPACtert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate
SMILESCCONOCCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H29N3O4/c1-5-18-16-19-11-7-9-14-8-6-10-15-12(17)20-13(2,3)4/h14,16H,5-11H2,1-4H3,(H,15,17)
InChIKeyHSXRNLKFLXVARL-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.35
Rot. Bonds11

About tert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate

tert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate (PubChem CID 142525201) has the molecular formula C13H29N3O4 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate
PubChem CID142525201
Molecular FormulaC13H29N3O4
Molecular Weight291.39 g/mol
Exact Mass291.22
IUPAC Nametert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate
SMILESCCONOCCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H29N3O4/c1-5-18-16-19-11-7-9-14-8-6-10-15-12(17)20-13(2,3)4/h14,16H,5-11H2,1-4H3,(H,15,17)
InChIKeyHSXRNLKFLXVARL-UHFFFAOYSA-N
XLogP1.35
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate (CID 142525201) is tert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate is CCONOCCCNCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate?
The InChIKey is HSXRNLKFLXVARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O4/c1-5-18-16-19-11-7-9-14-8-6-10-15-12(17)20-13(2,3)4/h14,16H,5-11H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate?
tert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate has a molecular weight of 291.39 g/mol, XLogP of 1.35, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(ethoxyamino)oxypropylamino]propyl]carbamate is sourced from PubChem (CID 142525201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).