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

C31H62ClN3O5 — CID 19829179

IUPAC[2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCN1CCCCC1)OC.Cl
InChIInChI=1S/C31H61N3O5.ClH/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);1H
InChIKeyTWUAIKDWJNZGTO-UHFFFAOYSA-N
MW592.31 g/mol
LogP7.62
Rot. Bonds25

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

[2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate;hydrochloride (PubChem CID 19829179) has the molecular formula C31H62ClN3O5 and a molecular weight of 592.31 g/mol. Its IUPAC name is [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate;hydrochloride.

Molecular Properties

Compound Name[2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate;hydrochloride
PubChem CID19829179
Molecular FormulaC31H62ClN3O5
Molecular Weight592.31 g/mol
Exact Mass591.44
IUPAC Name[2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCN1CCCCC1)OC.Cl
InChIInChI=1S/C31H61N3O5.ClH/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);1H
InChIKeyTWUAIKDWJNZGTO-UHFFFAOYSA-N
XLogP7.62
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.31
LogP ≤ 57.62
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;hydrochloride?
The IUPAC name of [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate;hydrochloride (CID 19829179) is [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate;hydrochloride.
What is the SMILES notation for [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate;hydrochloride?
The canonical SMILES for [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate;hydrochloride is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCCN1CCCCC1)OC.Cl.
What is the InChIKey of [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate;hydrochloride?
The InChIKey is TWUAIKDWJNZGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N3O5.ClH/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);1H.
What are the key properties of [2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate;hydrochloride?
[2-methoxy-3-(2-piperidin-1-ylethylcarbamoyloxy)propyl] N-octadecylcarbamate;hydrochloride has a molecular weight of 592.31 g/mol, XLogP of 7.62, 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;hydrochloride is sourced from PubChem (CID 19829179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).