3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate

C22H43N5O5 — CID 168740868

IUPAC3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate
SMILESCN(C)CCOCCCOC(=O)NCCCCCCNC(=O)OCC1CN2CCN1CC2
InChIInChI=1S/C22H43N5O5/c1-25(2)14-17-30-15-7-16-31-21(28)23-8-5-3-4-6-9-24-22(29)32-19-20-18-26-10-12-27(20)13-11-26/h20H,3-19H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyXTKXJNCYOOOCKU-UHFFFAOYSA-N
MW457.62 g/mol
LogP0.97
Rot. Bonds16

About 3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate

3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate (PubChem CID 168740868) has the molecular formula C22H43N5O5 and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate
PubChem CID168740868
Molecular FormulaC22H43N5O5
Molecular Weight457.62 g/mol
Exact Mass457.33
IUPAC Name3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate
SMILESCN(C)CCOCCCOC(=O)NCCCCCCNC(=O)OCC1CN2CCN1CC2
InChIInChI=1S/C22H43N5O5/c1-25(2)14-17-30-15-7-16-31-21(28)23-8-5-3-4-6-9-24-22(29)32-19-20-18-26-10-12-27(20)13-11-26/h20H,3-19H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyXTKXJNCYOOOCKU-UHFFFAOYSA-N
XLogP0.97
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
The IUPAC name of 3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate (CID 168740868) is 3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate.
What is the SMILES notation for 3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
The canonical SMILES for 3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate is CN(C)CCOCCCOC(=O)NCCCCCCNC(=O)OCC1CN2CCN1CC2.
What is the InChIKey of 3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
The InChIKey is XTKXJNCYOOOCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O5/c1-25(2)14-17-30-15-7-16-31-21(28)23-8-5-3-4-6-9-24-22(29)32-19-20-18-26-10-12-27(20)13-11-26/h20H,3-19H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of 3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate has a molecular weight of 457.62 g/mol, XLogP of 0.97, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethoxy]propyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate is sourced from PubChem (CID 168740868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).