3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

C26H24F6N4O5 — CID 87950963

IUPAC3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(-c2ccccc2COCc2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C22H22N4O.2C2HF3O2/c23-21(24)17-10-8-16(9-11-17)20-7-2-1-5-19(20)14-27-13-15-4-3-6-18(12-15)22(25)26;2*3-2(4,5)1(6)7/h1-12H,13-14H2,(H3,23,24)(H3,25,26);2*(H,6,7)
InChIKeyWJRUJYYABFNDBM-UHFFFAOYSA-N
MW586.49 g/mol
LogP4.91
Rot. Bonds7

About 3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87950963) has the molecular formula C26H24F6N4O5 and a molecular weight of 586.49 g/mol. Its IUPAC name is 3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87950963
Molecular FormulaC26H24F6N4O5
Molecular Weight586.49 g/mol
Exact Mass586.17
IUPAC Name3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(-c2ccccc2COCc2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C22H22N4O.2C2HF3O2/c23-21(24)17-10-8-16(9-11-17)20-7-2-1-5-19(20)14-27-13-15-4-3-6-18(12-15)22(25)26;2*3-2(4,5)1(6)7/h1-12H,13-14H2,(H3,23,24)(H3,25,26);2*(H,6,7)
InChIKeyWJRUJYYABFNDBM-UHFFFAOYSA-N
XLogP4.91
TPSA183.57 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.49
LogP ≤ 54.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 87950963) is 3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(-c2ccccc2COCc2cccc(/C(N)=N/[H])c2)cc1.
What is the InChIKey of 3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WJRUJYYABFNDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O.2C2HF3O2/c23-21(24)17-10-8-16(9-11-17)20-7-2-1-5-19(20)14-27-13-15-4-3-6-18(12-15)22(25)26;2*3-2(4,5)1(6)7/h1-12H,13-14H2,(H3,23,24)(H3,25,26);2*(H,6,7).
What are the key properties of 3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.49 g/mol, XLogP of 4.91, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87950963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).