[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride

C33H64ClN3O6 — CID 67947885

IUPAC[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CCN1CCCCC1)C(C)=O)OC.Cl
InChIInChI=1S/C33H63N3O6.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-34-32(38)41-28-31(40-3)29-42-33(39)36(30(2)37)27-26-35-24-21-19-22-25-35;/h31H,4-29H2,1-3H3,(H,34,38);1H
InChIKeyUGEUDFHDDWURCX-UHFFFAOYSA-N
MW634.34 g/mol
LogP7.88
Rot. Bonds25

About [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride (PubChem CID 67947885) has the molecular formula C33H64ClN3O6 and a molecular weight of 634.34 g/mol. Its IUPAC name is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride
PubChem CID67947885
Molecular FormulaC33H64ClN3O6
Molecular Weight634.34 g/mol
Exact Mass633.45
IUPAC Name[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CCN1CCCCC1)C(C)=O)OC.Cl
InChIInChI=1S/C33H63N3O6.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-34-32(38)41-28-31(40-3)29-42-33(39)36(30(2)37)27-26-35-24-21-19-22-25-35;/h31H,4-29H2,1-3H3,(H,34,38);1H
InChIKeyUGEUDFHDDWURCX-UHFFFAOYSA-N
XLogP7.88
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.34
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(dimethylamino)ethyl]carbamate;hydrochloride
CID 88527029
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-methyl-2H-1,3-thiazol-4-yl)methyl]carbamate
CID 57284508
3-piperidin-1-ylpropyl N-octylcarbamate
CID 11417860
2-[2-(butylcarbamoyloxy)ethyl-(2-piperidin-1-ylethyl)amino]ethyl N-butylcarbamate;dihydrochloride
CID 67933469
2-[[acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium
CID 57184373
2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride
CID 19829216
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide
CID 19829185
[3-hydroxy-2-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate
CID 19829205
2-piperidin-1-ylethyl N-(10-decylsulfanyldecyl)carbamate
CID 21260148
3-piperidin-1-ylpropyl N-[6-(3-piperidin-1-ylpropoxycarbonylamino)hexyl]carbamate
CID 156847315
1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050
methyl N-(4-piperidin-1-ylbutyl)carbamate
CID 97356284

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride?
The IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride (CID 67947885) is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride.
What is the SMILES notation for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride?
The canonical SMILES for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CCN1CCCCC1)C(C)=O)OC.Cl.
What is the InChIKey of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride?
The InChIKey is UGEUDFHDDWURCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N3O6.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-34-32(38)41-28-31(40-3)29-42-33(39)36(30(2)37)27-26-35-24-21-19-22-25-35;/h31H,4-29H2,1-3H3,(H,34,38);1H.
What are the key properties of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride?
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride has a molecular weight of 634.34 g/mol, XLogP of 7.88, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-(2-piperidin-1-ylethyl)carbamate;hydrochloride is sourced from PubChem (CID 67947885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).