hexadecan-3-yl piperazine-1-carboxylate

C21H42N2O2 — CID 164597049

IUPAChexadecan-3-yl piperazine-1-carboxylate
SMILESCCCCCCCCCCCCCC(CC)OC(=O)N1CCNCC1
InChIInChI=1S/C21H42N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-20(4-2)25-21(24)23-18-16-22-17-19-23/h20,22H,3-19H2,1-2H3
InChIKeyCROREUKHBIBADC-UHFFFAOYSA-N
MW354.58 g/mol
LogP5.51
Rot. Bonds14

About hexadecan-3-yl piperazine-1-carboxylate

hexadecan-3-yl piperazine-1-carboxylate (PubChem CID 164597049) has the molecular formula C21H42N2O2 and a molecular weight of 354.58 g/mol. Its IUPAC name is hexadecan-3-yl piperazine-1-carboxylate.

Molecular Properties

Compound Namehexadecan-3-yl piperazine-1-carboxylate
PubChem CID164597049
Molecular FormulaC21H42N2O2
Molecular Weight354.58 g/mol
Exact Mass354.32
IUPAC Namehexadecan-3-yl piperazine-1-carboxylate
SMILESCCCCCCCCCCCCCC(CC)OC(=O)N1CCNCC1
InChIInChI=1S/C21H42N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-20(4-2)25-21(24)23-18-16-22-17-19-23/h20,22H,3-19H2,1-2H3
InChIKeyCROREUKHBIBADC-UHFFFAOYSA-N
XLogP5.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 55.51
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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Related Compounds

[(3S)-nonan-3-yl] acetate
CID 76967958
henicosan-3-yl hydrogen carbonate
CID 87300438
2-octan-2-yloxy-1-piperazin-1-ylpropan-1-one
CID 43128277
1-piperazin-1-ylpentadecan-1-one
CID 126705881
dodecan-3-yl pyrrolidin-1-yl carbonate
CID 67660860
undecan-3-yl 2-ethylpiperidine-1-carboxylate
CID 175325020
2,2-dimethylhexan-3-yl piperazine-1-carboxylate
CID 175815633
octan-3-yl octanoate
CID 22035452
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
nonan-3-yl 2-methylpropanoate
CID 141408471

Frequently Asked Questions

What is the IUPAC name of hexadecan-3-yl piperazine-1-carboxylate?
The IUPAC name of hexadecan-3-yl piperazine-1-carboxylate (CID 164597049) is hexadecan-3-yl piperazine-1-carboxylate.
What is the SMILES notation for hexadecan-3-yl piperazine-1-carboxylate?
The canonical SMILES for hexadecan-3-yl piperazine-1-carboxylate is CCCCCCCCCCCCCC(CC)OC(=O)N1CCNCC1.
What is the InChIKey of hexadecan-3-yl piperazine-1-carboxylate?
The InChIKey is CROREUKHBIBADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-20(4-2)25-21(24)23-18-16-22-17-19-23/h20,22H,3-19H2,1-2H3.
What are the key properties of hexadecan-3-yl piperazine-1-carboxylate?
hexadecan-3-yl piperazine-1-carboxylate has a molecular weight of 354.58 g/mol, XLogP of 5.51, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-3-yl piperazine-1-carboxylate is sourced from PubChem (CID 164597049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).