tert-butyl N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate

C21H46N4O4 — CID 122674451

IUPACtert-butyl N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCN(CCCCCN)CCCCCN
InChIInChI=1S/C21H46N4O4/c1-21(2,3)29-20(26)24-12-16-27-18-19-28-17-15-25(13-8-4-6-10-22)14-9-5-7-11-23/h4-19,22-23H2,1-3H3,(H,24,26)
InChIKeyXWPZUUAIFFBZER-UHFFFAOYSA-N
MW418.62 g/mol
LogP2.10
Rot. Bonds19

About tert-butyl N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 122674451) has the molecular formula C21H46N4O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate
PubChem CID122674451
Molecular FormulaC21H46N4O4
Molecular Weight418.62 g/mol
Exact Mass418.35
IUPAC Nametert-butyl N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCN(CCCCCN)CCCCCN
InChIInChI=1S/C21H46N4O4/c1-21(2,3)29-20(26)24-12-16-27-18-19-28-17-15-25(13-8-4-6-10-22)14-9-5-7-11-23/h4-19,22-23H2,1-3H3,(H,24,26)
InChIKeyXWPZUUAIFFBZER-UHFFFAOYSA-N
XLogP2.10
TPSA112.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate (CID 122674451) is tert-butyl N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCN(CCCCCN)CCCCCN.
What is the InChIKey of tert-butyl N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is XWPZUUAIFFBZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N4O4/c1-21(2,3)29-20(26)24-12-16-27-18-19-28-17-15-25(13-8-4-6-10-22)14-9-5-7-11-23/h4-19,22-23H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 418.62 g/mol, XLogP of 2.10, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[bis(5-aminopentyl)amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 122674451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).