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

C23H20F3N3O3 — CID 87591325

IUPACN-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C23H20F3N3O3/c24-23(25,26)22(30)29(13-14-31-20-8-4-5-16(15-20)21(27)28)17-9-11-19(12-10-17)32-18-6-2-1-3-7-18/h1-12,15H,13-14H2,(H3,27,28)
InChIKeyJPRZSLJRXRVZQM-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.74
Rot. Bonds8

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

N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide (PubChem CID 87591325) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide
PubChem CID87591325
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC NameN-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C23H20F3N3O3/c24-23(25,26)22(30)29(13-14-31-20-8-4-5-16(15-20)21(27)28)17-9-11-19(12-10-17)32-18-6-2-1-3-7-18/h1-12,15H,13-14H2,(H3,27,28)
InChIKeyJPRZSLJRXRVZQM-UHFFFAOYSA-N
XLogP4.74
TPSA88.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(4-{2-[Benzyl(methyl)amino]ethoxy}phenyl)-4-(benzyloxy)pyridin-2(1H)-one
CID 53321223
1-{4-[2-(Pyrrolidin-1-yl)ethoxy]phenyl}-4-{[4-(trifluoromethyl)benzyl]oxy}pyridin-2(1H)-one
CID 53318593
1-[4-(4-Hydroxyphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 2451373
2-(3-Carbamimidoyl-phenoxy)-N-(3-fluoro-4-morpholin-4-yl-phenyl)-2-phenyl-acetamide
CID 44313285
Benzamidine, N-(p-(2-(dimethylamino)ethoxy)phenyl)-N'-phenyl-, dihydrobromide
CID 54634
Benzamidine, N-(p-(2-morpholinoethoxy)phenyl)-N'-phenyl-, dihydrobromide
CID 54642
Benzamidine, N-(p-(2-(diisopropylamino)ethoxy)phenyl)-N'-(p-methoxyphenyl)-, dihydrochloride
CID 54646
Benzamidine, N-(p-(2-(diisopropylamino)ethoxy)phenyl)-N'-(p-fluorophenyl)-, dihydrobromide
CID 54656
Benzamidine, N-(p-(2-(diisopropylamino)ethoxy)phenyl)-N'-(alpha,alpha,alpha-fluoro-m-tolyl)-,dihydrochloride
CID 54658
1,1,1-Trifluoro-3-((4-phenoxyphenyl)(3-(trifluoromethoxy)benzyl)amino)propan-2-ol
CID 10790582
N'-[4-[2-(dimethylamino)ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrobromide
CID 45261703
N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide
CID 45261711

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide (CID 87591325) is N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide is [H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide?
The InChIKey is JPRZSLJRXRVZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c24-23(25,26)22(30)29(13-14-31-20-8-4-5-16(15-20)21(27)28)17-9-11-19(12-10-17)32-18-6-2-1-3-7-18/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-phenoxyphenyl)acetamide?
N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide has a molecular weight of 443.43 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 87591325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).