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

C24H37N3O3 — CID 155533321

IUPAC3-[(1S,5R)-8-[2-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCC(CC)CN(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIInChI=1S/C24H37N3O3/c1-3-17(4-2)15-26(23(29)16-28)10-11-27-21-8-9-22(27)14-20(13-21)18-6-5-7-19(12-18)24(25)30/h5-7,12,17,20-22,28H,3-4,8-11,13-16H2,1-2H3,(H2,25,30)/t20?,21-,22+
InChIKeyVTPKDSOSROLKKH-FRIKZZABSA-N
MW415.58 g/mol
LogP2.75
Rot. Bonds10

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

3-[(1S,5R)-8-[2-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 155533321) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID155533321
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name3-[(1S,5R)-8-[2-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCC(CC)CN(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIInChI=1S/C24H37N3O3/c1-3-17(4-2)15-26(23(29)16-28)10-11-27-21-8-9-22(27)14-20(13-21)18-6-5-7-19(12-18)24(25)30/h5-7,12,17,20-22,28H,3-4,8-11,13-16H2,1-2H3,(H2,25,30)/t20?,21-,22+
InChIKeyVTPKDSOSROLKKH-FRIKZZABSA-N
XLogP2.75
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[2-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 155533321) is 3-[(1S,5R)-8-[2-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[2-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[2-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CCC(CC)CN(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-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is VTPKDSOSROLKKH-FRIKZZABSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-3-17(4-2)15-26(23(29)16-28)10-11-27-21-8-9-22(27)14-20(13-21)18-6-5-7-19(12-18)24(25)30/h5-7,12,17,20-22,28H,3-4,8-11,13-16H2,1-2H3,(H2,25,30)/t20?,21-,22+.
What are the key properties of 3-[(1S,5R)-8-[2-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[2-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 415.58 g/mol, XLogP of 2.75, 10 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-[2-ethylbutyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 155533321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).