3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide

C21H20N4 — CID 164617138

IUPAC3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(Cc3cccc(/C(N)=N/[H])c3)cc2)cc1
InChIInChI=1S/C21H20N4/c22-20(23)18-10-8-17(9-11-18)16-6-4-14(5-7-16)12-15-2-1-3-19(13-15)21(24)25/h1-11,13H,12H2,(H3,22,23)(H3,24,25)
InChIKeyYJSHITKICMMMIB-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.51
Rot. Bonds5

About 3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide

3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide (PubChem CID 164617138) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide
PubChem CID164617138
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(Cc3cccc(/C(N)=N/[H])c3)cc2)cc1
InChIInChI=1S/C21H20N4/c22-20(23)18-10-8-17(9-11-18)16-6-4-14(5-7-16)12-15-2-1-3-19(13-15)21(24)25/h1-11,13H,12H2,(H3,22,23)(H3,24,25)
InChIKeyYJSHITKICMMMIB-UHFFFAOYSA-N
XLogP3.51
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide (CID 164617138) is 3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(Cc3cccc(/C(N)=N/[H])c3)cc2)cc1.
What is the InChIKey of 3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide?
The InChIKey is YJSHITKICMMMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4/c22-20(23)18-10-8-17(9-11-18)16-6-4-14(5-7-16)12-15-2-1-3-19(13-15)21(24)25/h1-11,13H,12H2,(H3,22,23)(H3,24,25).
What are the key properties of 3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide?
3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide has a molecular weight of 328.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]benzenecarboximidamide is sourced from PubChem (CID 164617138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).