octadecyl piperazine-1-carboxylate

C23H46N2O2 — CID 19000004

IUPACoctadecyl piperazine-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N1CCNCC1
InChIInChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-23(26)25-20-18-24-19-21-25/h24H,2-22H2,1H3
InChIKeyCLOYTWLDQHRYMD-UHFFFAOYSA-N
MW382.63 g/mol
LogP6.29
Rot. Bonds17

About octadecyl piperazine-1-carboxylate

octadecyl piperazine-1-carboxylate (PubChem CID 19000004) has the molecular formula C23H46N2O2 and a molecular weight of 382.63 g/mol. Its IUPAC name is octadecyl piperazine-1-carboxylate.

Molecular Properties

Compound Nameoctadecyl piperazine-1-carboxylate
PubChem CID19000004
Molecular FormulaC23H46N2O2
Molecular Weight382.63 g/mol
Exact Mass382.36
IUPAC Nameoctadecyl piperazine-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N1CCNCC1
InChIInChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-23(26)25-20-18-24-19-21-25/h24H,2-22H2,1H3
InChIKeyCLOYTWLDQHRYMD-UHFFFAOYSA-N
XLogP6.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadecyl piperazine-1-carboxylate?
The IUPAC name of octadecyl piperazine-1-carboxylate (CID 19000004) is octadecyl piperazine-1-carboxylate.
What is the SMILES notation for octadecyl piperazine-1-carboxylate?
The canonical SMILES for octadecyl piperazine-1-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)N1CCNCC1.
What is the InChIKey of octadecyl piperazine-1-carboxylate?
The InChIKey is CLOYTWLDQHRYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-23(26)25-20-18-24-19-21-25/h24H,2-22H2,1H3.
What are the key properties of octadecyl piperazine-1-carboxylate?
octadecyl piperazine-1-carboxylate has a molecular weight of 382.63 g/mol, XLogP of 6.29, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl piperazine-1-carboxylate is sourced from PubChem (CID 19000004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).