1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone

C24H46N2O2 — CID 172509028

IUPAC1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone
SMILESCC(C)(C)CC/C=C/CNC1CCCN(C(=O)COCCCCC(C)(C)C)C1
InChIInChI=1S/C24H46N2O2/c1-23(2,3)14-8-7-10-16-25-21-13-12-17-26(19-21)22(27)20-28-18-11-9-15-24(4,5)6/h7,10,21,25H,8-9,11-20H2,1-6H3/b10-7+
InChIKeyJDQIJXJWUBKYPC-JXMROGBWSA-N
MW394.64 g/mol
LogP5.18
Rot. Bonds11

About 1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone

1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone (PubChem CID 172509028) has the molecular formula C24H46N2O2 and a molecular weight of 394.64 g/mol. Its IUPAC name is 1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone.

Molecular Properties

Compound Name1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone
PubChem CID172509028
Molecular FormulaC24H46N2O2
Molecular Weight394.64 g/mol
Exact Mass394.36
IUPAC Name1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone
SMILESCC(C)(C)CC/C=C/CNC1CCCN(C(=O)COCCCCC(C)(C)C)C1
InChIInChI=1S/C24H46N2O2/c1-23(2,3)14-8-7-10-16-25-21-13-12-17-26(19-21)22(27)20-28-18-11-9-15-24(4,5)6/h7,10,21,25H,8-9,11-20H2,1-6H3/b10-7+
InChIKeyJDQIJXJWUBKYPC-JXMROGBWSA-N
XLogP5.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 55.18
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 1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone?
The IUPAC name of 1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone (CID 172509028) is 1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone.
What is the SMILES notation for 1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone?
The canonical SMILES for 1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone is CC(C)(C)CC/C=C/CNC1CCCN(C(=O)COCCCCC(C)(C)C)C1.
What is the InChIKey of 1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone?
The InChIKey is JDQIJXJWUBKYPC-JXMROGBWSA-N. The full InChI is InChI=1S/C24H46N2O2/c1-23(2,3)14-8-7-10-16-25-21-13-12-17-26(19-21)22(27)20-28-18-11-9-15-24(4,5)6/h7,10,21,25H,8-9,11-20H2,1-6H3/b10-7+.
What are the key properties of 1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone?
1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone has a molecular weight of 394.64 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(E)-6,6-dimethylhept-2-enyl]amino]piperidin-1-yl]-2-(5,5-dimethylhexoxy)ethanone is sourced from PubChem (CID 172509028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).