2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone

C25H43N3O2 — CID 6446870

IUPAC2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(C(=O)CN2CCOCC2)CC1
InChIInChI=1S/C25H43N3O2/c1-22(2)7-5-8-23(3)9-6-10-24(4)11-12-26-13-15-28(16-14-26)25(29)21-27-17-19-30-20-18-27/h7,9,11H,5-6,8,10,12-21H2,1-4H3/b23-9+,24-11+
InChIKeyGRRHKPVBQKPSMY-YQHSNOJUSA-N
MW417.64 g/mol
LogP3.88
Rot. Bonds10

About 2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone

2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone (PubChem CID 6446870) has the molecular formula C25H43N3O2 and a molecular weight of 417.64 g/mol. Its IUPAC name is 2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone
PubChem CID6446870
Molecular FormulaC25H43N3O2
Molecular Weight417.64 g/mol
Exact Mass417.34
IUPAC Name2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(C(=O)CN2CCOCC2)CC1
InChIInChI=1S/C25H43N3O2/c1-22(2)7-5-8-23(3)9-6-10-24(4)11-12-26-13-15-28(16-14-26)25(29)21-27-17-19-30-20-18-27/h7,9,11H,5-6,8,10,12-21H2,1-4H3/b23-9+,24-11+
InChIKeyGRRHKPVBQKPSMY-YQHSNOJUSA-N
XLogP3.88
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.64
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone (CID 6446870) is 2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone is CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(C(=O)CN2CCOCC2)CC1.
What is the InChIKey of 2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone?
The InChIKey is GRRHKPVBQKPSMY-YQHSNOJUSA-N. The full InChI is InChI=1S/C25H43N3O2/c1-22(2)7-5-8-23(3)9-6-10-24(4)11-12-26-13-15-28(16-14-26)25(29)21-27-17-19-30-20-18-27/h7,9,11H,5-6,8,10,12-21H2,1-4H3/b23-9+,24-11+.
What are the key properties of 2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone?
2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone has a molecular weight of 417.64 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 6446870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).