[(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate

C32H63N3O5 — CID 139843291

IUPAC[(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC[C@@]1(COC(=O)NCCCN(C)C)CCCCO1
InChIInChI=1S/C32H63N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-33-30(36)38-28-32(23-19-21-27-40-32)29-39-31(37)34-25-22-26-35(2)3/h4-29H2,1-3H3,(H,33,36)(H,34,37)/t32-/m1/s1
InChIKeyMTGAZEXPLLTYJK-JGCGQSQUSA-N
MW569.87 g/mol
LogP7.59
Rot. Bonds25

About [(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate

[(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate (PubChem CID 139843291) has the molecular formula C32H63N3O5 and a molecular weight of 569.87 g/mol. Its IUPAC name is [(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate
PubChem CID139843291
Molecular FormulaC32H63N3O5
Molecular Weight569.87 g/mol
Exact Mass569.48
IUPAC Name[(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC[C@@]1(COC(=O)NCCCN(C)C)CCCCO1
InChIInChI=1S/C32H63N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-33-30(36)38-28-32(23-19-21-27-40-32)29-39-31(37)34-25-22-26-35(2)3/h4-29H2,1-3H3,(H,33,36)(H,34,37)/t32-/m1/s1
InChIKeyMTGAZEXPLLTYJK-JGCGQSQUSA-N
XLogP7.59
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.87
LogP ≤ 57.59
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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Related Compounds

[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)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate
CID 139843302
[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
hexyl N-tetradecylcarbamate
CID 91739120
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
1-[3-(dimethylamino)propyl]-3-pentylurea
CID 108988347
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride
CID 70390527
[(2S,5R)-5-(hydroxymethyl)-2,5-dimethyloxolan-2-yl]methyl N-octadecylcarbamate
CID 14670278

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of [(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate (CID 139843291) is [(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for [(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@]1(COC(=O)NCCCN(C)C)CCCCO1.
What is the InChIKey of [(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is MTGAZEXPLLTYJK-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H63N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-33-30(36)38-28-32(23-19-21-27-40-32)29-39-31(37)34-25-22-26-35(2)3/h4-29H2,1-3H3,(H,33,36)(H,34,37)/t32-/m1/s1.
What are the key properties of [(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
[(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 569.87 g/mol, XLogP of 7.59, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 139843291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).