3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide

C21H20N4O2 — CID 173254483

IUPAC3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cc(O)cc(COc3cccc(/C(N)=N/[H])c3)c2)cc1
InChIInChI=1S/C21H20N4O2/c22-20(23)15-6-4-14(5-7-15)17-8-13(9-18(26)10-17)12-27-19-3-1-2-16(11-19)21(24)25/h1-11,26H,12H2,(H3,22,23)(H3,24,25)
InChIKeyMILBPVXQYHUDKK-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.21
Rot. Bonds6

About 3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide

3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide (PubChem CID 173254483) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide
PubChem CID173254483
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cc(O)cc(COc3cccc(/C(N)=N/[H])c3)c2)cc1
InChIInChI=1S/C21H20N4O2/c22-20(23)15-6-4-14(5-7-15)17-8-13(9-18(26)10-17)12-27-19-3-1-2-16(11-19)21(24)25/h1-11,26H,12H2,(H3,22,23)(H3,24,25)
InChIKeyMILBPVXQYHUDKK-UHFFFAOYSA-N
XLogP3.21
TPSA129.20 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.21
H-Bond Donors ≤ 55
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

3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride
CID 156508315
3-[(3,4,5-trimethoxyphenyl)methoxy]benzenecarboximidamide
CID 82253908
3-[(3,4-difluorophenyl)methoxy]benzenecarboximidamide
CID 82918831
4-[(3-bromophenoxy)methyl]benzenecarboximidamide
CID 24705552
4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride
CID 82253881
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide
CID 141009968
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
4-[(3-nitrophenoxy)methyl]benzenecarboximidamide
CID 61032290
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate
CID 142051772

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide?
The IUPAC name of 3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide (CID 173254483) is 3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide.
What is the SMILES notation for 3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide?
The canonical SMILES for 3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2cc(O)cc(COc3cccc(/C(N)=N/[H])c3)c2)cc1.
What is the InChIKey of 3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide?
The InChIKey is MILBPVXQYHUDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c22-20(23)15-6-4-14(5-7-15)17-8-13(9-18(26)10-17)12-27-19-3-1-2-16(11-19)21(24)25/h1-11,26H,12H2,(H3,22,23)(H3,24,25).
What are the key properties of 3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide?
3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide has a molecular weight of 360.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 173254483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).