5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide

C16H19N3O2 — CID 10236388

IUPAC5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
SMILESNc1ccc2oc(C(=O)N[C@H]3CN4CCC3CC4)cc2c1
InChIInChI=1S/C16H19N3O2/c17-12-1-2-14-11(7-12)8-15(21-14)16(20)18-13-9-19-5-3-10(13)4-6-19/h1-2,7-8,10,13H,3-6,9,17H2,(H,18,20)/t13-/m0/s1
InChIKeyAABKYVRJUSAYTH-ZDUSSCGKSA-N
MW285.35 g/mol
LogP1.84
Rot. Bonds2

About 5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide

5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 10236388) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
PubChem CID10236388
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
SMILESNc1ccc2oc(C(=O)N[C@H]3CN4CCC3CC4)cc2c1
InChIInChI=1S/C16H19N3O2/c17-12-1-2-14-11(7-12)8-15(21-14)16(20)18-13-9-19-5-3-10(13)4-6-19/h1-2,7-8,10,13H,3-6,9,17H2,(H,18,20)/t13-/m0/s1
InChIKeyAABKYVRJUSAYTH-ZDUSSCGKSA-N
XLogP1.84
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 58675222
N-(1-azabicyclo[2.2.2]octan-3-yl)furo[2,3-c]pyridine-2-carboxamide
CID 22047383
7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 58675161
5-amino-N-(2-methylcyclopentyl)-1-benzofuran-2-carboxamide
CID 63277574
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide
CID 158379665
5-amino-N-(2,4-dimethylcyclohexyl)-1-benzofuran-2-carboxamide
CID 63995040
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide
CID 10107236
5-(3-aminophenyl)-N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]furan-2-carboxamide
CID 20815050
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(hydroxymethyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314335
3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride
CID 67313952
2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 11552277
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-ylfuran-2-carboxamide
CID 23599456

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide (CID 10236388) is 5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide is Nc1ccc2oc(C(=O)N[C@H]3CN4CCC3CC4)cc2c1.
What is the InChIKey of 5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is AABKYVRJUSAYTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O2/c17-12-1-2-14-11(7-12)8-15(21-14)16(20)18-13-9-19-5-3-10(13)4-6-19/h1-2,7-8,10,13H,3-6,9,17H2,(H,18,20)/t13-/m0/s1.
What are the key properties of 5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 285.35 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10236388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).