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

C21H41N5O5 — CID 146300674

IUPAC2-[2-(dimethylamino)ethoxy]ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate
SMILESCN(C)CCOCCOC(=O)NCCCCCCNC(=O)OCC1CN2CCN1CC2
InChIInChI=1S/C21H41N5O5/c1-24(2)13-14-29-15-16-30-20(27)22-7-5-3-4-6-8-23-21(28)31-18-19-17-25-9-11-26(19)12-10-25/h19H,3-18H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyKTJDLNIBXUKCCY-UHFFFAOYSA-N
MW443.59 g/mol
LogP0.58
Rot. Bonds15

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

2-[2-(dimethylamino)ethoxy]ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate (PubChem CID 146300674) has the molecular formula C21H41N5O5 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate
PubChem CID146300674
Molecular FormulaC21H41N5O5
Molecular Weight443.59 g/mol
Exact Mass443.31
IUPAC Name2-[2-(dimethylamino)ethoxy]ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate
SMILESCN(C)CCOCCOC(=O)NCCCCCCNC(=O)OCC1CN2CCN1CC2
InChIInChI=1S/C21H41N5O5/c1-24(2)13-14-29-15-16-30-20(27)22-7-5-3-4-6-8-23-21(28)31-18-19-17-25-9-11-26(19)12-10-25/h19H,3-18H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyKTJDLNIBXUKCCY-UHFFFAOYSA-N
XLogP0.58
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 50.58
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 2-[2-(dimethylamino)ethoxy]ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate (CID 146300674) is 2-[2-(dimethylamino)ethoxy]ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate is CN(C)CCOCCOC(=O)NCCCCCCNC(=O)OCC1CN2CCN1CC2.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
The InChIKey is KTJDLNIBXUKCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O5/c1-24(2)13-14-29-15-16-30-20(27)22-7-5-3-4-6-8-23-21(28)31-18-19-17-25-9-11-26(19)12-10-25/h19H,3-18H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of 2-[2-(dimethylamino)ethoxy]ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
2-[2-(dimethylamino)ethoxy]ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate has a molecular weight of 443.59 g/mol, XLogP of 0.58, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate is sourced from PubChem (CID 146300674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).