2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)

C24H30F9N5O8 — CID 173115790

IUPAC2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(OCCN(CC(N)=O)C2CN3CCC2CC3)c1
InChIInChI=1S/C18H27N5O2.3C2HF3O2/c19-17(24)12-23(16-11-22-6-4-13(16)5-7-22)8-9-25-15-3-1-2-14(10-15)18(20)21;3*3-2(4,5)1(6)7/h1-3,10,13,16H,4-9,11-12H2,(H2,19,24)(H3,20,21);3*(H,6,7)
InChIKeyAHENMIKPFLNIDJ-UHFFFAOYSA-N
MW687.51 g/mol
LogP2.13
Rot. Bonds8

About 2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)

2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173115790) has the molecular formula C24H30F9N5O8 and a molecular weight of 687.51 g/mol. Its IUPAC name is 2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID173115790
Molecular FormulaC24H30F9N5O8
Molecular Weight687.51 g/mol
Exact Mass687.20
IUPAC Name2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(OCCN(CC(N)=O)C2CN3CCC2CC3)c1
InChIInChI=1S/C18H27N5O2.3C2HF3O2/c19-17(24)12-23(16-11-22-6-4-13(16)5-7-22)8-9-25-15-3-1-2-14(10-15)18(20)21;3*3-2(4,5)1(6)7/h1-3,10,13,16H,4-9,11-12H2,(H2,19,24)(H3,20,21);3*(H,6,7)
InChIKeyAHENMIKPFLNIDJ-UHFFFAOYSA-N
XLogP2.13
TPSA220.57 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.51
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68830728
3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
CID 61491165
N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide
CID 87594020
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide
CID 87592562
3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 115514127
1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
CID 100961082
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
1-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide
CID 59749324
3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid
CID 43532655
N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide
CID 87592085
2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159663730

Frequently Asked Questions

What is the IUPAC name of 2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid) (CID 173115790) is 2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(OCCN(CC(N)=O)C2CN3CCC2CC3)c1.
What is the InChIKey of 2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is AHENMIKPFLNIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.3C2HF3O2/c19-17(24)12-23(16-11-22-6-4-13(16)5-7-22)8-9-25-15-3-1-2-14(10-15)18(20)21;3*3-2(4,5)1(6)7/h1-3,10,13,16H,4-9,11-12H2,(H2,19,24)(H3,20,21);3*(H,6,7).
What are the key properties of 2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)?
2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 687.51 g/mol, XLogP of 2.13, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173115790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).