N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide

C23H20F3N3O2 — CID 87592111

IUPACN-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C23H20F3N3O2/c24-23(25,26)22(30)29(13-14-31-20-8-4-7-18(15-20)21(27)28)19-11-9-17(10-12-19)16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H3,27,28)
InChIKeyUOASCDXZDKAXKK-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.61
Rot. Bonds7

About N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide

N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide (PubChem CID 87592111) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide
PubChem CID87592111
Molecular FormulaC23H20F3N3O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC NameN-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C23H20F3N3O2/c24-23(25,26)22(30)29(13-14-31-20-8-4-7-18(15-20)21(27)28)19-11-9-17(10-12-19)16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H3,27,28)
InChIKeyUOASCDXZDKAXKK-UHFFFAOYSA-N
XLogP4.61
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[1-(3-Benzyloxy-phenyl)-1-methyl-ethyl]-2-[3-(4-carbamimidoyl-phenyl)-ureido]-acetamide
CID 44348229
N-[4-[4-[2-(4-fluorophenoxy)ethyl]-6-methyl-5-oxo-1,2,4-oxadiazin-3-yl]phenyl]acetamide
CID 132470342
3-[1-[3-[(Dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide
CID 10072961
4-[2-Oxo-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10172668
4-[2-Oxo-5-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10237344
2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide
CID 10276012
N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 22351250
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propanediamide
CID 59506254
N-(4-carbamimidoylphenyl)-N'-[1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propanediamide
CID 59506259
2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide
CID 69336964
2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide
CID 69337493
2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide
CID 69337529

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide?
The IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide (CID 87592111) is N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide.
What is the SMILES notation for N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide?
The canonical SMILES for N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide is [H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide?
The InChIKey is UOASCDXZDKAXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c24-23(25,26)22(30)29(13-14-31-20-8-4-7-18(15-20)21(27)28)19-11-9-17(10-12-19)16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H3,27,28).
What are the key properties of N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide?
N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide has a molecular weight of 427.43 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 87592111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).