3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C24H37N3O3 — CID 155560346

IUPAC3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCCCCCN(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIInChI=1S/C24H37N3O3/c1-2-3-4-5-11-26(23(29)17-28)12-13-27-21-9-10-22(27)16-20(15-21)18-7-6-8-19(14-18)24(25)30/h6-8,14,20-22,28H,2-5,9-13,15-17H2,1H3,(H2,25,30)/t20?,21-,22+
InChIKeyHFPPAYPHTDOEGL-FRIKZZABSA-N
MW415.58 g/mol
LogP2.90
Rot. Bonds11

About 3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 155560346) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID155560346
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCCCCCN(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIInChI=1S/C24H37N3O3/c1-2-3-4-5-11-26(23(29)17-28)12-13-27-21-9-10-22(27)16-20(15-21)18-7-6-8-19(14-18)24(25)30/h6-8,14,20-22,28H,2-5,9-13,15-17H2,1H3,(H2,25,30)/t20?,21-,22+
InChIKeyHFPPAYPHTDOEGL-FRIKZZABSA-N
XLogP2.90
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

TD-1211
CID 67156338
Axelopran sulfate
CID 67157108
3-[(1R,5S)-8-[3-[2-ethylbutyl-(2-hydroxyacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 25181445
3-[(1S,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67182916
3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183439
3-[(1R,5S)-8-[2-[cyclohexylmethyl(propan-2-ylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183527
3-[(1S,5R)-8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183538
3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183562
3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183680
3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184545
3-[(1S,5R)-8-[2-[cyclopentylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184580
3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184933

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 155560346) is 3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CCCCCCN(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CO.
What is the InChIKey of 3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is HFPPAYPHTDOEGL-FRIKZZABSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-2-3-4-5-11-26(23(29)17-28)12-13-27-21-9-10-22(27)16-20(15-21)18-7-6-8-19(14-18)24(25)30/h6-8,14,20-22,28H,2-5,9-13,15-17H2,1H3,(H2,25,30)/t20?,21-,22+.
What are the key properties of 3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 415.58 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-[2-[hexyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 155560346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).