[6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate

C34H63N3O3 — CID 21266136

IUPAC[6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1CC=CCC1C(=O)NCCN1CCCCC1
InChIInChI=1S/C34H63N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-36-34(39)40-30-31-23-18-19-24-32(31)33(38)35-26-29-37-27-21-17-22-28-37/h18-19,31-32H,2-17,20-30H2,1H3,(H,35,38)(H,36,39)
InChIKeyAYTBIIWMTHKAFV-UHFFFAOYSA-N
MW561.90 g/mol
LogP8.16
Rot. Bonds23

About [6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate

[6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate (PubChem CID 21266136) has the molecular formula C34H63N3O3 and a molecular weight of 561.90 g/mol. Its IUPAC name is [6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate.

Molecular Properties

Compound Name[6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate
PubChem CID21266136
Molecular FormulaC34H63N3O3
Molecular Weight561.90 g/mol
Exact Mass561.49
IUPAC Name[6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1CC=CCC1C(=O)NCCN1CCCCC1
InChIInChI=1S/C34H63N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-36-34(39)40-30-31-23-18-19-24-32(31)33(38)35-26-29-37-27-21-17-22-28-37/h18-19,31-32H,2-17,20-30H2,1H3,(H,35,38)(H,36,39)
InChIKeyAYTBIIWMTHKAFV-UHFFFAOYSA-N
XLogP8.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.90
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-piperidin-1-ylpropyl N-octylcarbamate
CID 11417860
1-octyl-3-(2-piperidin-1-ylethyl)urea
CID 139652292
1-(2-piperidin-1-ylethyl)-3-tetradecylurea
CID 139652340
(1S,6R)-6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962309
6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 82036764
2-piperidin-1-ylethyl N-(10-decylsulfanyldecyl)carbamate
CID 21260148
[1-(octadecylcarbamoyl)piperidin-2-yl]methyl N-(2-morpholin-4-ylethyl)carbamate
CID 151563787
[2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
CID 139843307
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050
3-piperidin-1-ylpropyl N-[6-(3-piperidin-1-ylpropoxycarbonylamino)hexyl]carbamate
CID 156847315
(1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962034

Frequently Asked Questions

What is the IUPAC name of [6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate?
The IUPAC name of [6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate (CID 21266136) is [6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate.
What is the SMILES notation for [6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate?
The canonical SMILES for [6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC1CC=CCC1C(=O)NCCN1CCCCC1.
What is the InChIKey of [6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate?
The InChIKey is AYTBIIWMTHKAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-36-34(39)40-30-31-23-18-19-24-32(31)33(38)35-26-29-37-27-21-17-22-28-37/h18-19,31-32H,2-17,20-30H2,1H3,(H,35,38)(H,36,39).
What are the key properties of [6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate?
[6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate has a molecular weight of 561.90 g/mol, XLogP of 8.16, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate is sourced from PubChem (CID 21266136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).