3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C26H41N3O3 — CID 155551063

IUPAC3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCC(CC)CN(CCCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIInChI=1S/C26H41N3O3/c1-3-19(4-2)17-28(25(31)18-30)12-5-6-13-29-23-10-11-24(29)16-22(15-23)20-8-7-9-21(14-20)26(27)32/h7-9,14,19,22-24,30H,3-6,10-13,15-18H2,1-2H3,(H2,27,32)/t22?,23-,24+
InChIKeyCOZZRXOIMLBLRS-CWAQXLGLSA-N
MW443.63 g/mol
LogP3.53
Rot. Bonds12

About 3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 155551063) has the molecular formula C26H41N3O3 and a molecular weight of 443.63 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID155551063
Molecular FormulaC26H41N3O3
Molecular Weight443.63 g/mol
Exact Mass443.31
IUPAC Name3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCC(CC)CN(CCCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIInChI=1S/C26H41N3O3/c1-3-19(4-2)17-28(25(31)18-30)12-5-6-13-29-23-10-11-24(29)16-22(15-23)20-8-7-9-21(14-20)26(27)32/h7-9,14,19,22-24,30H,3-6,10-13,15-18H2,1-2H3,(H2,27,32)/t22?,23-,24+
InChIKeyCOZZRXOIMLBLRS-CWAQXLGLSA-N
XLogP3.53
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 53.53
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-[(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
3-[(1R,5R)-8-heptyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 137634747
3-[(1R,5R)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 137636327

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 155551063) is 3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CCC(CC)CN(CCCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CO.
What is the InChIKey of 3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is COZZRXOIMLBLRS-CWAQXLGLSA-N. The full InChI is InChI=1S/C26H41N3O3/c1-3-19(4-2)17-28(25(31)18-30)12-5-6-13-29-23-10-11-24(29)16-22(15-23)20-8-7-9-21(14-20)26(27)32/h7-9,14,19,22-24,30H,3-6,10-13,15-18H2,1-2H3,(H2,27,32)/t22?,23-,24+.
What are the key properties of 3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 443.63 g/mol, XLogP of 3.53, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-[4-[2-ethylbutyl-(2-hydroxyacetyl)amino]butyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 155551063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).