[3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate

C22H44N2O5 — CID 71449940

IUPAC[3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate
SMILESCCCCCCCCNC(=O)OCC(COC)OC(=O)NCCCCCCCC
InChIInChI=1S/C22H44N2O5/c1-4-6-8-10-12-14-16-23-21(25)28-19-20(18-27-3)29-22(26)24-17-15-13-11-9-7-5-2/h20H,4-19H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyVMVPSAHSESRTIT-UHFFFAOYSA-N
MW416.60 g/mol
LogP5.17
Rot. Bonds19

About [3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate

[3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate (PubChem CID 71449940) has the molecular formula C22H44N2O5 and a molecular weight of 416.60 g/mol. Its IUPAC name is [3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate.

Molecular Properties

Compound Name[3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate
PubChem CID71449940
Molecular FormulaC22H44N2O5
Molecular Weight416.60 g/mol
Exact Mass416.33
IUPAC Name[3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate
SMILESCCCCCCCCNC(=O)OCC(COC)OC(=O)NCCCCCCCC
InChIInChI=1S/C22H44N2O5/c1-4-6-8-10-12-14-16-23-21(25)28-19-20(18-27-3)29-22(26)24-17-15-13-11-9-7-5-2/h20H,4-19H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyVMVPSAHSESRTIT-UHFFFAOYSA-N
XLogP5.17
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxyethyl N-[6-(2-ethoxyethoxycarbonylamino)hexyl]carbamate
CID 542364
2-[[2-Methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonyl-methylamino]ethyl-trimethylazanium iodide
CID 44372027
2-[Acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl-trimethylazanium iodide
CID 44372249
2-[Methoxycarbonyl-[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl-trimethylazanium iodide
CID 44372259
N,N'-Hexamethylenebis(isopropyl carbamate)
CID 5205065
Octyl-phosphinic acid 1,2-bis-octylcarbamoyloxy-ethyl ester
CID 445454
3-[Acetyl-[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]propyl-trimethylazanium iodide
CID 44371930
2-[[2-Methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl-trimethylazanium iodide
CID 44372247
Butyl N-[6-(butoxycarbonylamino)hexyl]carbamate
CID 4144629
propan-2-yl N-decylcarbamate
CID 240396
{2-[Acetyl-(2-methoxy-3-octadecylcarbamoyloxy-propoxycarbonyl)-amino]-ethyl}-trimethyl-ammonium; iodide
CID 44372250
Ethane-1,2-diyl bis(octadecylcarbamate)
CID 57836589

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate?
The IUPAC name of [3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate (CID 71449940) is [3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate.
What is the SMILES notation for [3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate?
The canonical SMILES for [3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate is CCCCCCCCNC(=O)OCC(COC)OC(=O)NCCCCCCCC.
What is the InChIKey of [3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate?
The InChIKey is VMVPSAHSESRTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O5/c1-4-6-8-10-12-14-16-23-21(25)28-19-20(18-27-3)29-22(26)24-17-15-13-11-9-7-5-2/h20H,4-19H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of [3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate?
[3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate has a molecular weight of 416.60 g/mol, XLogP of 5.17, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate is sourced from PubChem (CID 71449940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).