3-(3-carbamimidoylphenyl)benzenecarboximidamide

C14H14N4 — CID 10082914

IUPAC3-(3-carbamimidoylphenyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C14H14N4/c15-13(16)11-5-1-3-9(7-11)10-4-2-6-12(8-10)14(17)18/h1-8H,(H3,15,16)(H3,17,18)
InChIKeyXTBGVKWFXBUIJD-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.92
Rot. Bonds3

About 3-(3-carbamimidoylphenyl)benzenecarboximidamide

3-(3-carbamimidoylphenyl)benzenecarboximidamide (PubChem CID 10082914) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-(3-carbamimidoylphenyl)benzenecarboximidamide
PubChem CID10082914
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name3-(3-carbamimidoylphenyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C14H14N4/c15-13(16)11-5-1-3-9(7-11)10-4-2-6-12(8-10)14(17)18/h1-8H,(H3,15,16)(H3,17,18)
InChIKeyXTBGVKWFXBUIJD-UHFFFAOYSA-N
XLogP1.92
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.92
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-(3-carbamimidoylphenyl)benzenecarboximidamide?
The IUPAC name of 3-(3-carbamimidoylphenyl)benzenecarboximidamide (CID 10082914) is 3-(3-carbamimidoylphenyl)benzenecarboximidamide.
What is the SMILES notation for 3-(3-carbamimidoylphenyl)benzenecarboximidamide?
The canonical SMILES for 3-(3-carbamimidoylphenyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2cccc(/C(N)=N/[H])c2)c1.
What is the InChIKey of 3-(3-carbamimidoylphenyl)benzenecarboximidamide?
The InChIKey is XTBGVKWFXBUIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c15-13(16)11-5-1-3-9(7-11)10-4-2-6-12(8-10)14(17)18/h1-8H,(H3,15,16)(H3,17,18).
What are the key properties of 3-(3-carbamimidoylphenyl)benzenecarboximidamide?
3-(3-carbamimidoylphenyl)benzenecarboximidamide has a molecular weight of 238.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoylphenyl)benzenecarboximidamide is sourced from PubChem (CID 10082914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).