ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate

C28H56N2O4 — CID 23053337

IUPACethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate
SMILESCCCCCCCCN(CCCCCCN(CCCCCCCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H56N2O4/c1-5-9-11-13-15-19-23-29(27(31)33-7-3)25-21-17-18-22-26-30(28(32)34-8-4)24-20-16-14-12-10-6-2/h5-26H2,1-4H3
InChIKeyUBFNQUFGLDTGRI-UHFFFAOYSA-N
MW484.77 g/mol
LogP8.18
Rot. Bonds23

About ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate

ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate (PubChem CID 23053337) has the molecular formula C28H56N2O4 and a molecular weight of 484.77 g/mol. Its IUPAC name is ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate.

Molecular Properties

Compound Nameethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate
PubChem CID23053337
Molecular FormulaC28H56N2O4
Molecular Weight484.77 g/mol
Exact Mass484.42
IUPAC Nameethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate
SMILESCCCCCCCCN(CCCCCCN(CCCCCCCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H56N2O4/c1-5-9-11-13-15-19-23-29(27(31)33-7-3)25-21-17-18-22-26-30(28(32)34-8-4)24-20-16-14-12-10-6-2/h5-26H2,1-4H3
InChIKeyUBFNQUFGLDTGRI-UHFFFAOYSA-N
XLogP8.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N,N-didodecylcarbamate
CID 70629624
ethyl N,N-di(heptadecyl)carbamate
CID 70629745
ethyl N-heptyl-N-(3-hydroxypropyl)carbamate
CID 64593193
ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol
CID 163902073
octyl N,N-di(undecyl)carbamate
CID 168918683
octyl N,N-di(nonyl)carbamate
CID 168918776
propyl N,N-diheptylcarbamate
CID 168918832
chloromethyl N,N-di(pentadecyl)carbamate
CID 177225188
benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate
CID 70629730
benzene-1,3-diol;ethyl N,N-didecylcarbamate
CID 70629401
ethyl N-(formamidomethyl)-N-hexylcarbamate
CID 54056143
ethyl N-methyl-N-octylcarbamate
CID 15790108

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate?
The IUPAC name of ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate (CID 23053337) is ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate.
What is the SMILES notation for ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate?
The canonical SMILES for ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate is CCCCCCCCN(CCCCCCN(CCCCCCCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate?
The InChIKey is UBFNQUFGLDTGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O4/c1-5-9-11-13-15-19-23-29(27(31)33-7-3)25-21-17-18-22-26-30(28(32)34-8-4)24-20-16-14-12-10-6-2/h5-26H2,1-4H3.
What are the key properties of ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate?
ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate has a molecular weight of 484.77 g/mol, XLogP of 8.18, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate is sourced from PubChem (CID 23053337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).