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

C17H32N4O4 — CID 168740882

IUPACethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate
SMILESCCOC(=O)NCCCCCCNC(=O)OCC1CN2CCN1CC2
InChIInChI=1S/C17H32N4O4/c1-2-24-16(22)18-7-5-3-4-6-8-19-17(23)25-14-15-13-20-9-11-21(15)12-10-20/h15H,2-14H2,1H3,(H,18,22)(H,19,23)
InChIKeySRLGVGOHNBTCEK-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.02
Rot. Bonds10

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

ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate (PubChem CID 168740882) has the molecular formula C17H32N4O4 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate
PubChem CID168740882
Molecular FormulaC17H32N4O4
Molecular Weight356.47 g/mol
Exact Mass356.24
IUPAC Nameethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate
SMILESCCOC(=O)NCCCCCCNC(=O)OCC1CN2CCN1CC2
InChIInChI=1S/C17H32N4O4/c1-2-24-16(22)18-7-5-3-4-6-8-19-17(23)25-14-15-13-20-9-11-21(15)12-10-20/h15H,2-14H2,1H3,(H,18,22)(H,19,23)
InChIKeySRLGVGOHNBTCEK-UHFFFAOYSA-N
XLogP1.02
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
The IUPAC name of ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate (CID 168740882) is ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate.
What is the SMILES notation for ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
The canonical SMILES for ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate is CCOC(=O)NCCCCCCNC(=O)OCC1CN2CCN1CC2.
What is the InChIKey of ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
The InChIKey is SRLGVGOHNBTCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O4/c1-2-24-16(22)18-7-5-3-4-6-8-19-17(23)25-14-15-13-20-9-11-21(15)12-10-20/h15H,2-14H2,1H3,(H,18,22)(H,19,23).
What are the key properties of ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate has a molecular weight of 356.47 g/mol, XLogP of 1.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate is sourced from PubChem (CID 168740882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).