[6-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate

C32H59N3O3 — CID 21266127

IUPAC[6-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1CC=CCC1C(=O)N1CCN(C)CC1
InChIInChI=1S/C32H59N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-33-32(37)38-28-29-21-18-19-22-30(29)31(36)35-26-24-34(2)25-27-35/h18-19,29-30H,3-17,20-28H2,1-2H3,(H,33,37)
InChIKeyJCQSWWIEXBTRGR-UHFFFAOYSA-N
MW533.84 g/mol
LogP7.33
Rot. Bonds20

About [6-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate

[6-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate (PubChem CID 21266127) has the molecular formula C32H59N3O3 and a molecular weight of 533.84 g/mol. Its IUPAC name is [6-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate.

Molecular Properties

Compound Name[6-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate
PubChem CID21266127
Molecular FormulaC32H59N3O3
Molecular Weight533.84 g/mol
Exact Mass533.46
IUPAC Name[6-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1CC=CCC1C(=O)N1CCN(C)CC1
InChIInChI=1S/C32H59N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-33-32(37)38-28-29-21-18-19-22-30(29)31(36)35-26-24-34(2)25-27-35/h18-19,29-30H,3-17,20-28H2,1-2H3,(H,33,37)
InChIKeyJCQSWWIEXBTRGR-UHFFFAOYSA-N
XLogP7.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.84
LogP ≤ 57.33
H-Bond Donors ≤ 51
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-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate?
The IUPAC name of [6-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate (CID 21266127) is [6-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate.
What is the SMILES notation for [6-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate?
The canonical SMILES for [6-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC1CC=CCC1C(=O)N1CCN(C)CC1.
What is the InChIKey of [6-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate?
The InChIKey is JCQSWWIEXBTRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-33-32(37)38-28-29-21-18-19-22-30(29)31(36)35-26-24-34(2)25-27-35/h18-19,29-30H,3-17,20-28H2,1-2H3,(H,33,37).
What are the key properties of [6-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate?
[6-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate has a molecular weight of 533.84 g/mol, XLogP of 7.33, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methylpiperazine-1-carbonyl)cyclohex-3-en-1-yl]methyl N-octadecylcarbamate is sourced from PubChem (CID 21266127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).