N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide

C21H19F3N4O2 — CID 87592562

IUPACN-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(-n3cccc3)cc2)c1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)20(29)28(12-13-30-18-5-3-4-15(14-18)19(25)26)17-8-6-16(7-9-17)27-10-1-2-11-27/h1-11,14H,12-13H2,(H3,25,26)
InChIKeyDQJNZSVGVCYBGO-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.74
Rot. Bonds7

About N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide

N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide (PubChem CID 87592562) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide
PubChem CID87592562
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(-n3cccc3)cc2)c1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)20(29)28(12-13-30-18-5-3-4-15(14-18)19(25)26)17-8-6-16(7-9-17)27-10-1-2-11-27/h1-11,14H,12-13H2,(H3,25,26)
InChIKeyDQJNZSVGVCYBGO-UHFFFAOYSA-N
XLogP3.74
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.74
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

N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide
CID 87594020
N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide
CID 87592085
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 115514127
3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
CID 61491165
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)
CID 173115790
3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide
CID 62971878
2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 158436066
(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide
CID 59749242
(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68830728
N-[2-(3-carbamimidoylphenoxy)ethyl]-3-(4-carbamimidoylphenyl)prop-2-enamide
CID 73411479

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide?
The IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide (CID 87592562) is N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide.
What is the SMILES notation for N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide?
The canonical SMILES for N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide is [H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(-n3cccc3)cc2)c1.
What is the InChIKey of N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide?
The InChIKey is DQJNZSVGVCYBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)20(29)28(12-13-30-18-5-3-4-15(14-18)19(25)26)17-8-6-16(7-9-17)27-10-1-2-11-27/h1-11,14H,12-13H2,(H3,25,26).
What are the key properties of N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide?
N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide has a molecular weight of 416.40 g/mol, XLogP of 3.74, 7 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-pyrrol-1-ylphenyl)acetamide is sourced from PubChem (CID 87592562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).