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

C25H28N4O — CID 10739768

IUPAC4-[(Z)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclononylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C2/CCCCCC/C(=C/c3ccc(/C(N)=N\[H])cc3)C2=O)cc1
InChIInChI=1S/C25H28N4O/c26-24(27)19-11-7-17(8-12-19)15-21-5-3-1-2-4-6-22(23(21)30)16-18-9-13-20(14-10-18)25(28)29/h7-16H,1-6H2,(H3,26,27)(H3,28,29)/b21-15-,22-16-
InChIKeyFMUJSNADNLVZIJ-BMJUYKDLSA-N
MW400.53 g/mol
LogP4.65
Rot. Bonds4

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

4-[(Z)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclononylidene]methyl]benzenecarboximidamide (PubChem CID 10739768) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-[(Z)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclononylidene]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(Z)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclononylidene]methyl]benzenecarboximidamide
PubChem CID10739768
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name4-[(Z)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclononylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C2/CCCCCC/C(=C/c3ccc(/C(N)=N\[H])cc3)C2=O)cc1
InChIInChI=1S/C25H28N4O/c26-24(27)19-11-7-17(8-12-19)15-21-5-3-1-2-4-6-22(23(21)30)16-18-9-13-20(14-10-18)25(28)29/h7-16H,1-6H2,(H3,26,27)(H3,28,29)/b21-15-,22-16-
InChIKeyFMUJSNADNLVZIJ-BMJUYKDLSA-N
XLogP4.65
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.65
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-[(Z)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclononylidene]methyl]benzenecarboximidamide?
The IUPAC name of 4-[(Z)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclononylidene]methyl]benzenecarboximidamide (CID 10739768) is 4-[(Z)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclononylidene]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(Z)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclononylidene]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[(Z)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclononylidene]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/C=C2/CCCCCC/C(=C/c3ccc(/C(N)=N\[H])cc3)C2=O)cc1.
What is the InChIKey of 4-[(Z)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclononylidene]methyl]benzenecarboximidamide?
The InChIKey is FMUJSNADNLVZIJ-BMJUYKDLSA-N. The full InChI is InChI=1S/C25H28N4O/c26-24(27)19-11-7-17(8-12-19)15-21-5-3-1-2-4-6-22(23(21)30)16-18-9-13-20(14-10-18)25(28)29/h7-16H,1-6H2,(H3,26,27)(H3,28,29)/b21-15-,22-16-.
What are the key properties of 4-[(Z)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclononylidene]methyl]benzenecarboximidamide?
4-[(Z)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclononylidene]methyl]benzenecarboximidamide has a molecular weight of 400.53 g/mol, XLogP of 4.65, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclononylidene]methyl]benzenecarboximidamide is sourced from PubChem (CID 10739768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).