4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide

C22H22N4O — CID 10546322

IUPAC4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C2/CCC/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1
InChIInChI=1S/C22H22N4O/c23-21(24)16-8-4-14(5-9-16)12-18-2-1-3-19(20(18)27)13-15-6-10-17(11-7-15)22(25)26/h4-13H,1-3H2,(H3,23,24)(H3,25,26)/b18-12-,19-13+
InChIKeyJHWOURGIDUVUSO-MGYAYREDSA-N
MW358.45 g/mol
LogP3.47
Rot. Bonds4

About 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide

4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide (PubChem CID 10546322) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide
PubChem CID10546322
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C2/CCC/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1
InChIInChI=1S/C22H22N4O/c23-21(24)16-8-4-14(5-9-16)12-18-2-1-3-19(20(18)27)13-15-6-10-17(11-7-15)22(25)26/h4-13H,1-3H2,(H3,23,24)(H3,25,26)/b18-12-,19-13+
InChIKeyJHWOURGIDUVUSO-MGYAYREDSA-N
XLogP3.47
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide?
The IUPAC name of 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide (CID 10546322) is 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/C=C2/CCC/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1.
What is the InChIKey of 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide?
The InChIKey is JHWOURGIDUVUSO-MGYAYREDSA-N. The full InChI is InChI=1S/C22H22N4O/c23-21(24)16-8-4-14(5-9-16)12-18-2-1-3-19(20(18)27)13-15-6-10-17(11-7-15)22(25)26/h4-13H,1-3H2,(H3,23,24)(H3,25,26)/b18-12-,19-13+.
What are the key properties of 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide?
4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide has a molecular weight of 358.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzenecarboximidamide is sourced from PubChem (CID 10546322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).