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

C26H24F6N4O5 — CID 87951222

IUPAC4-[[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(COCc2ccccc2-c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C22H22N4O.2C2HF3O2/c23-21(24)17-7-5-15(6-8-17)13-27-14-19-3-1-2-4-20(19)16-9-11-18(12-10-16)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)
InChIKeyGLCWAFRCQKXRTK-UHFFFAOYSA-N
MW586.49 g/mol
LogP4.91
Rot. Bonds7

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

4-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87951222) has the molecular formula C26H24F6N4O5 and a molecular weight of 586.49 g/mol. Its IUPAC name is 4-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87951222
Molecular FormulaC26H24F6N4O5
Molecular Weight586.49 g/mol
Exact Mass586.17
IUPAC Name4-[[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(COCc2ccccc2-c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C22H22N4O.2C2HF3O2/c23-21(24)17-7-5-15(6-8-17)13-27-14-19-3-1-2-4-20(19)16-9-11-18(12-10-16)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)
InChIKeyGLCWAFRCQKXRTK-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'}

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Related Compounds

6-(3-Phenyloxiran-2-yl)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21706802
6-[2-(Hydroxymethyl)phenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21707133
[2-(6-Carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate
CID 70058588
6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 70208217
3-[[2-(4-Carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87950963
3-[2-[(4-Carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87951182
3-[[2-(3-Carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87951405
3-(3-Carbamimidoylphenyl)-3-[(4-carbamimidoylphenyl)methoxy]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 88146453
4-(3-Carbamimidoylphenyl)-4-[(4-carbamimidoylphenyl)methoxy]butanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 88146736
(2,2,2-trifluoroacetyl) 2-[2-[(E)-2-(4-carbamimidoylphenyl)ethenyl]phenyl]benzoate
CID 88182329
[3-[2-[(4-Methanehydrazonoylphenyl)methoxymethyl]phenyl]phenyl]methylidenehydrazine;bis(2,2,2-trifluoroacetic acid)
CID 162327346
[4-[2-[(4-Methanehydrazonoylphenyl)methoxymethyl]phenyl]phenyl]methylidenehydrazine;bis(2,2,2-trifluoroacetic acid)
CID 162334367

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 87951222) is 4-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[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(COCc2ccccc2-c2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GLCWAFRCQKXRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O.2C2HF3O2/c23-21(24)17-7-5-15(6-8-17)13-27-14-19-3-1-2-4-20(19)16-9-11-18(12-10-16)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 4-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
4-[[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 4-[[2-(4-carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87951222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).