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

C23H24N4O — CID 639391

IUPAC4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1
InChIInChI=1S/C23H24N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-14H,1-4H2,(H3,24,25)(H3,26,27)/b19-13+,20-14+
InChIKeyBGRKMKHJBDYTGS-IWGRKNQJSA-N
MW372.47 g/mol
LogP3.86
Rot. Bonds4

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

4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide (PubChem CID 639391) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide
PubChem CID639391
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1
InChIInChI=1S/C23H24N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-14H,1-4H2,(H3,24,25)(H3,26,27)/b19-13+,20-14+
InChIKeyBGRKMKHJBDYTGS-IWGRKNQJSA-N
XLogP3.86
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.86
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)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide?
The IUPAC name of 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide (CID 639391) is 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1.
What is the InChIKey of 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide?
The InChIKey is BGRKMKHJBDYTGS-IWGRKNQJSA-N. The full InChI is InChI=1S/C23H24N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-14H,1-4H2,(H3,24,25)(H3,26,27)/b19-13+,20-14+.
What are the key properties of 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide?
4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide has a molecular weight of 372.47 g/mol, XLogP of 3.86, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide is sourced from PubChem (CID 639391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).