3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C28H45N3O3 — CID 155538263

IUPAC3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCC(CC)CN(CCCCCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIInChI=1S/C28H45N3O3/c1-3-21(4-2)19-30(27(33)20-32)14-7-5-6-8-15-31-25-12-13-26(31)18-24(17-25)22-10-9-11-23(16-22)28(29)34/h9-11,16,21,24-26,32H,3-8,12-15,17-20H2,1-2H3,(H2,29,34)/t24?,25-,26+
InChIKeyCLKVQOVJYMOUKD-NXMIGULDSA-N
MW471.69 g/mol
LogP4.31
Rot. Bonds14

About 3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 155538263) has the molecular formula C28H45N3O3 and a molecular weight of 471.69 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID155538263
Molecular FormulaC28H45N3O3
Molecular Weight471.69 g/mol
Exact Mass471.35
IUPAC Name3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCC(CC)CN(CCCCCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIInChI=1S/C28H45N3O3/c1-3-21(4-2)19-30(27(33)20-32)14-7-5-6-8-15-31-25-12-13-26(31)18-24(17-25)22-10-9-11-23(16-22)28(29)34/h9-11,16,21,24-26,32H,3-8,12-15,17-20H2,1-2H3,(H2,29,34)/t24?,25-,26+
InChIKeyCLKVQOVJYMOUKD-NXMIGULDSA-N
XLogP4.31
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 155538263) is 3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CCC(CC)CN(CCCCCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CO.
What is the InChIKey of 3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is CLKVQOVJYMOUKD-NXMIGULDSA-N. The full InChI is InChI=1S/C28H45N3O3/c1-3-21(4-2)19-30(27(33)20-32)14-7-5-6-8-15-31-25-12-13-26(31)18-24(17-25)22-10-9-11-23(16-22)28(29)34/h9-11,16,21,24-26,32H,3-8,12-15,17-20H2,1-2H3,(H2,29,34)/t24?,25-,26+.
What are the key properties of 3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 471.69 g/mol, XLogP of 4.31, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-[6-[2-ethylbutyl-(2-hydroxyacetyl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 155538263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).