3-[3-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride

C20H20Cl2N4 — CID 90664736

IUPAC3-[3-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(-c2cccc(-c3cccc(/C(N)=N/[H])c3)c2)c1
InChIInChI=1S/C20H18N4.2ClH/c21-19(22)17-8-2-6-15(11-17)13-4-1-5-14(10-13)16-7-3-9-18(12-16)20(23)24;;/h1-12H,(H3,21,22)(H3,23,24);2*1H
InChIKeyGOHHZDCVRJIPNK-UHFFFAOYSA-N
MW387.31 g/mol
LogP4.43
Rot. Bonds4

About 3-[3-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride

3-[3-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride (PubChem CID 90664736) has the molecular formula C20H20Cl2N4 and a molecular weight of 387.31 g/mol. Its IUPAC name is 3-[3-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name3-[3-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride
PubChem CID90664736
Molecular FormulaC20H20Cl2N4
Molecular Weight387.31 g/mol
Exact Mass386.11
IUPAC Name3-[3-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(-c2cccc(-c3cccc(/C(N)=N/[H])c3)c2)c1
InChIInChI=1S/C20H18N4.2ClH/c21-19(22)17-8-2-6-15(11-17)13-4-1-5-14(10-13)16-7-3-9-18(12-16)20(23)24;;/h1-12H,(H3,21,22)(H3,23,24);2*1H
InChIKeyGOHHZDCVRJIPNK-UHFFFAOYSA-N
XLogP4.43
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 54.43
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-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 3-[3-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride (CID 90664736) is 3-[3-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 3-[3-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 3-[3-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(-c2cccc(-c3cccc(/C(N)=N/[H])c3)c2)c1.
What is the InChIKey of 3-[3-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride?
The InChIKey is GOHHZDCVRJIPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4.2ClH/c21-19(22)17-8-2-6-15(11-17)13-4-1-5-14(10-13)16-7-3-9-18(12-16)20(23)24;;/h1-12H,(H3,21,22)(H3,23,24);2*1H.
What are the key properties of 3-[3-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride?
3-[3-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride has a molecular weight of 387.31 g/mol, XLogP of 4.43, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-carbamimidoylphenyl)phenyl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 90664736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).