[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate

C29H55N3O3 — CID 21266122

IUPAC[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CCC1COC(=O)NCCN
InChIInChI=1S/C29H55N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31-28(33)27-21-18-17-20-26(27)25-35-29(34)32-24-22-30/h17-18,26-27H,2-16,19-25,30H2,1H3,(H,31,33)(H,32,34)
InChIKeyYRDGUYQWENDASB-UHFFFAOYSA-N
MW493.78 g/mol
LogP6.63
Rot. Bonds22

About [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate

[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate (PubChem CID 21266122) has the molecular formula C29H55N3O3 and a molecular weight of 493.78 g/mol. Its IUPAC name is [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Name[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate
PubChem CID21266122
Molecular FormulaC29H55N3O3
Molecular Weight493.78 g/mol
Exact Mass493.42
IUPAC Name[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CCC1COC(=O)NCCN
InChIInChI=1S/C29H55N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31-28(33)27-21-18-17-20-26(27)25-35-29(34)32-24-22-30/h17-18,26-27H,2-16,19-25,30H2,1H3,(H,31,33)(H,32,34)
InChIKeyYRDGUYQWENDASB-UHFFFAOYSA-N
XLogP6.63
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.78
LogP ≤ 56.63
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate?
The IUPAC name of [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate (CID 21266122) is [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate.
What is the SMILES notation for [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate?
The canonical SMILES for [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate is CCCCCCCCCCCCCCCCCCNC(=O)C1CC=CCC1COC(=O)NCCN.
What is the InChIKey of [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate?
The InChIKey is YRDGUYQWENDASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31-28(33)27-21-18-17-20-26(27)25-35-29(34)32-24-22-30/h17-18,26-27H,2-16,19-25,30H2,1H3,(H,31,33)(H,32,34).
What are the key properties of [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate?
[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate has a molecular weight of 493.78 g/mol, XLogP of 6.63, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(2-aminoethyl)carbamate is sourced from PubChem (CID 21266122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).