2-(octadec-9-enylamino)-1-piperazin-1-ylethanone

C24H47N3O — CID 54130090

IUPAC2-(octadec-9-enylamino)-1-piperazin-1-ylethanone
SMILESCCCCCCCCC=CCCCCCCCCNCC(=O)N1CCNCC1
InChIInChI=1S/C24H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23-24(28)27-21-19-25-20-22-27/h9-10,25-26H,2-8,11-23H2,1H3
InChIKeyNTSOYZYEBYGMHV-UHFFFAOYSA-N
MW393.66 g/mol
LogP5.05
Rot. Bonds18

About 2-(octadec-9-enylamino)-1-piperazin-1-ylethanone

2-(octadec-9-enylamino)-1-piperazin-1-ylethanone (PubChem CID 54130090) has the molecular formula C24H47N3O and a molecular weight of 393.66 g/mol. Its IUPAC name is 2-(octadec-9-enylamino)-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-(octadec-9-enylamino)-1-piperazin-1-ylethanone
PubChem CID54130090
Molecular FormulaC24H47N3O
Molecular Weight393.66 g/mol
Exact Mass393.37
IUPAC Name2-(octadec-9-enylamino)-1-piperazin-1-ylethanone
SMILESCCCCCCCCC=CCCCCCCCCNCC(=O)N1CCNCC1
InChIInChI=1S/C24H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23-24(28)27-21-19-25-20-22-27/h9-10,25-26H,2-8,11-23H2,1H3
InChIKeyNTSOYZYEBYGMHV-UHFFFAOYSA-N
XLogP5.05
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(octadec-9-enylamino)-1-piperazin-1-ylethanone?
The IUPAC name of 2-(octadec-9-enylamino)-1-piperazin-1-ylethanone (CID 54130090) is 2-(octadec-9-enylamino)-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-(octadec-9-enylamino)-1-piperazin-1-ylethanone?
The canonical SMILES for 2-(octadec-9-enylamino)-1-piperazin-1-ylethanone is CCCCCCCCC=CCCCCCCCCNCC(=O)N1CCNCC1.
What is the InChIKey of 2-(octadec-9-enylamino)-1-piperazin-1-ylethanone?
The InChIKey is NTSOYZYEBYGMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23-24(28)27-21-19-25-20-22-27/h9-10,25-26H,2-8,11-23H2,1H3.
What are the key properties of 2-(octadec-9-enylamino)-1-piperazin-1-ylethanone?
2-(octadec-9-enylamino)-1-piperazin-1-ylethanone has a molecular weight of 393.66 g/mol, XLogP of 5.05, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadec-9-enylamino)-1-piperazin-1-ylethanone is sourced from PubChem (CID 54130090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).