2-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone

C21H40N2O2 — CID 170275888

IUPAC2-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone
SMILESCCC/C=C/CNC1CCCN(C(=O)COCCCCC(C)(C)C)C1
InChIInChI=1S/C21H40N2O2/c1-5-6-7-9-14-22-19-12-11-15-23(17-19)20(24)18-25-16-10-8-13-21(2,3)4/h7,9,19,22H,5-6,8,10-18H2,1-4H3/b9-7+
InChIKeyPZXYLKBAMRPSGM-VQHVLOKHSA-N
MW352.56 g/mol
LogP4.16
Rot. Bonds11

About 2-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone

2-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone (PubChem CID 170275888) has the molecular formula C21H40N2O2 and a molecular weight of 352.56 g/mol. Its IUPAC name is 2-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone
PubChem CID170275888
Molecular FormulaC21H40N2O2
Molecular Weight352.56 g/mol
Exact Mass352.31
IUPAC Name2-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone
SMILESCCC/C=C/CNC1CCCN(C(=O)COCCCCC(C)(C)C)C1
InChIInChI=1S/C21H40N2O2/c1-5-6-7-9-14-22-19-12-11-15-23(17-19)20(24)18-25-16-10-8-13-21(2,3)4/h7,9,19,22H,5-6,8,10-18H2,1-4H3/b9-7+
InChIKeyPZXYLKBAMRPSGM-VQHVLOKHSA-N
XLogP4.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 54.16
H-Bond Donors ≤ 51
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-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone (CID 170275888) is 2-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone is CCC/C=C/CNC1CCCN(C(=O)COCCCCC(C)(C)C)C1.
What is the InChIKey of 2-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone?
The InChIKey is PZXYLKBAMRPSGM-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H40N2O2/c1-5-6-7-9-14-22-19-12-11-15-23(17-19)20(24)18-25-16-10-8-13-21(2,3)4/h7,9,19,22H,5-6,8,10-18H2,1-4H3/b9-7+.
What are the key properties of 2-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone?
2-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone has a molecular weight of 352.56 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylhexoxy)-1-[3-[[(E)-hex-2-enyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 170275888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).