7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide

C22H23N3O2 — CID 58675161

IUPAC7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
SMILESNc1cccc(-c2cccc3cc(C(=O)N[C@H]4CN5CCC4CC5)oc23)c1
InChIInChI=1S/C22H23N3O2/c23-17-5-1-3-15(11-17)18-6-2-4-16-12-20(27-21(16)18)22(26)24-19-13-25-9-7-14(19)8-10-25/h1-6,11-12,14,19H,7-10,13,23H2,(H,24,26)/t19-/m0/s1
InChIKeyUVKVGWAZQWEEQA-IBGZPJMESA-N
MW361.44 g/mol
LogP3.51
Rot. Bonds3

About 7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide

7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 58675161) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
PubChem CID58675161
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Name7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
SMILESNc1cccc(-c2cccc3cc(C(=O)N[C@H]4CN5CCC4CC5)oc23)c1
InChIInChI=1S/C22H23N3O2/c23-17-5-1-3-15(11-17)18-6-2-4-16-12-20(27-21(16)18)22(26)24-19-13-25-9-7-14(19)8-10-25/h1-6,11-12,14,19H,7-10,13,23H2,(H,24,26)/t19-/m0/s1
InChIKeyUVKVGWAZQWEEQA-IBGZPJMESA-N
XLogP3.51
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.51
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]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide
CID 58675167
3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride
CID 67313952
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-methoxyphenyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 67313686
3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid
CID 70816817
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314782
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide
CID 142838813
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314320
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(hydroxymethyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314335
5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 10236388
5-(3-aminophenyl)-N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]furan-2-carboxamide
CID 20815050
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
CID 58675178
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67313846

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide (CID 58675161) is 7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide is Nc1cccc(-c2cccc3cc(C(=O)N[C@H]4CN5CCC4CC5)oc23)c1.
What is the InChIKey of 7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is UVKVGWAZQWEEQA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O2/c23-17-5-1-3-15(11-17)18-6-2-4-16-12-20(27-21(16)18)22(26)24-19-13-25-9-7-14(19)8-10-25/h1-6,11-12,14,19H,7-10,13,23H2,(H,24,26)/t19-/m0/s1.
What are the key properties of 7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 58675161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).