[2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate

C32H60N4O5 — CID 139843302

IUPAC[2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NCCC2=NCCN2)CCCCO1
InChIInChI=1S/C32H60N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-35-30(37)39-27-32(21-17-19-26-41-32)28-40-31(38)36-23-20-29-33-24-25-34-29/h2-28H2,1H3,(H,33,34)(H,35,37)(H,36,38)
InChIKeyJUCWUEZVBRBSOY-UHFFFAOYSA-N
MW580.86 g/mol
LogP7.03
Rot. Bonds24

About [2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate

[2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate (PubChem CID 139843302) has the molecular formula C32H60N4O5 and a molecular weight of 580.86 g/mol. Its IUPAC name is [2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Name[2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate
PubChem CID139843302
Molecular FormulaC32H60N4O5
Molecular Weight580.86 g/mol
Exact Mass580.46
IUPAC Name[2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NCCC2=NCCN2)CCCCO1
InChIInChI=1S/C32H60N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-35-30(37)39-27-32(21-17-19-26-41-32)28-40-31(38)36-23-20-29-33-24-25-34-29/h2-28H2,1H3,(H,33,34)(H,35,37)(H,36,38)
InChIKeyJUCWUEZVBRBSOY-UHFFFAOYSA-N
XLogP7.03
TPSA110.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.86
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate
CID 139843291
[2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
CID 139843301
[2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
CID 139843307
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate
CID 21245887
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
CID 70390530
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride
CID 21245911
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride
CID 70390527
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate
CID 70390878
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
CID 21463473
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate
CID 21463407
hexyl N-tetradecylcarbamate
CID 91739120
undecyl N-octylcarbamate
CID 168918698

Frequently Asked Questions

What is the IUPAC name of [2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate?
The IUPAC name of [2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate (CID 139843302) is [2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate.
What is the SMILES notation for [2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate?
The canonical SMILES for [2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NCCC2=NCCN2)CCCCO1.
What is the InChIKey of [2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate?
The InChIKey is JUCWUEZVBRBSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-35-30(37)39-27-32(21-17-19-26-41-32)28-40-31(38)36-23-20-29-33-24-25-34-29/h2-28H2,1H3,(H,33,34)(H,35,37)(H,36,38).
What are the key properties of [2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate?
[2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate has a molecular weight of 580.86 g/mol, XLogP of 7.03, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 139843302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).