[2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate

C31H61N3O5 — CID 19829180

IUPAC[2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCN1CCCCC1)OC
InChIInChI=1S/C31H61N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-32-30(35)38-27-29(37-2)28-39-31(36)33-23-26-34-24-20-18-21-25-34/h29H,3-28H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyUIIOIHOZLBYEJM-UHFFFAOYSA-N
MW555.85 g/mol
LogP7.20
Rot. Bonds25

About [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate

[2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate (PubChem CID 19829180) has the molecular formula C31H61N3O5 and a molecular weight of 555.85 g/mol. Its IUPAC name is [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate.

Molecular Properties

Compound Name[2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate
PubChem CID19829180
Molecular FormulaC31H61N3O5
Molecular Weight555.85 g/mol
Exact Mass555.46
IUPAC Name[2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCN1CCCCC1)OC
InChIInChI=1S/C31H61N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-32-30(35)38-27-29(37-2)28-39-31(36)33-23-26-34-24-20-18-21-25-34/h29H,3-28H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyUIIOIHOZLBYEJM-UHFFFAOYSA-N
XLogP7.20
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.85
LogP ≤ 57.20
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 [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate?
The IUPAC name of [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate (CID 19829180) is [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate.
What is the SMILES notation for [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate?
The canonical SMILES for [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCN1CCCCC1)OC.
What is the InChIKey of [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate?
The InChIKey is UIIOIHOZLBYEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-32-30(35)38-27-29(37-2)28-39-31(36)33-23-26-34-24-20-18-21-25-34/h29H,3-28H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate?
[2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate has a molecular weight of 555.85 g/mol, XLogP of 7.20, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate is sourced from PubChem (CID 19829180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).