1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol

C20H36N2O2 — CID 10593000

IUPAC1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol
SMILESCC1CC(C)CN(CC(O)CO/N=C2\C[C@@H]3CC[C@@]2(C)C3(C)C)C1
InChIInChI=1S/C20H36N2O2/c1-14-8-15(2)11-22(10-14)12-17(23)13-24-21-18-9-16-6-7-20(18,5)19(16,3)4/h14-17,23H,6-13H2,1-5H3/b21-18+/t14?,15?,16-,17?,20+/m0/s1
InChIKeyQVWXPIFQDOOZBI-RACQJKFXSA-N
MW336.52 g/mol
LogP3.54
Rot. Bonds5

About 1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol

1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol (PubChem CID 10593000) has the molecular formula C20H36N2O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol
PubChem CID10593000
Molecular FormulaC20H36N2O2
Molecular Weight336.52 g/mol
Exact Mass336.28
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol
SMILESCC1CC(C)CN(CC(O)CO/N=C2\C[C@@H]3CC[C@@]2(C)C3(C)C)C1
InChIInChI=1S/C20H36N2O2/c1-14-8-15(2)11-22(10-14)12-17(23)13-24-21-18-9-16-6-7-20(18,5)19(16,3)4/h14-17,23H,6-13H2,1-5H3/b21-18+/t14?,15?,16-,17?,20+/m0/s1
InChIKeyQVWXPIFQDOOZBI-RACQJKFXSA-N
XLogP3.54
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol (CID 10593000) is 1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol is CC1CC(C)CN(CC(O)CO/N=C2\C[C@@H]3CC[C@@]2(C)C3(C)C)C1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
The InChIKey is QVWXPIFQDOOZBI-RACQJKFXSA-N. The full InChI is InChI=1S/C20H36N2O2/c1-14-8-15(2)11-22(10-14)12-17(23)13-24-21-18-9-16-6-7-20(18,5)19(16,3)4/h14-17,23H,6-13H2,1-5H3/b21-18+/t14?,15?,16-,17?,20+/m0/s1.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol has a molecular weight of 336.52 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol is sourced from PubChem (CID 10593000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).