tert-butyl 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate

C17H35N3O3 — CID 104931895

IUPACtert-butyl 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate
SMILESCN(C)CCOCCNCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H35N3O3/c1-17(2,3)23-16(21)20-9-6-7-15(14-20)13-18-8-11-22-12-10-19(4)5/h15,18H,6-14H2,1-5H3
InChIKeyZWMUGWFVKCYAAT-UHFFFAOYSA-N
MW329.49 g/mol
LogP1.80
Rot. Bonds8

About tert-butyl 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate (PubChem CID 104931895) has the molecular formula C17H35N3O3 and a molecular weight of 329.49 g/mol. Its IUPAC name is tert-butyl 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate
PubChem CID104931895
Molecular FormulaC17H35N3O3
Molecular Weight329.49 g/mol
Exact Mass329.27
IUPAC Nametert-butyl 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate
SMILESCN(C)CCOCCNCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H35N3O3/c1-17(2,3)23-16(21)20-9-6-7-15(14-20)13-18-8-11-22-12-10-19(4)5/h15,18H,6-14H2,1-5H3
InChIKeyZWMUGWFVKCYAAT-UHFFFAOYSA-N
XLogP1.80
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.80
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 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate (CID 104931895) is tert-butyl 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate is CN(C)CCOCCNCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate?
The InChIKey is ZWMUGWFVKCYAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O3/c1-17(2,3)23-16(21)20-9-6-7-15(14-20)13-18-8-11-22-12-10-19(4)5/h15,18H,6-14H2,1-5H3.
What are the key properties of tert-butyl 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate has a molecular weight of 329.49 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 104931895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).