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

C24H26N4O — CID 10738922

IUPAC4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclooctylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C2/CCCCC/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1
InChIInChI=1S/C24H26N4O/c25-23(26)18-10-6-16(7-11-18)14-20-4-2-1-3-5-21(22(20)29)15-17-8-12-19(13-9-17)24(27)28/h6-15H,1-5H2,(H3,25,26)(H3,27,28)/b20-14-,21-15+
InChIKeySCZBXBBBMCBNSK-TVGQLCNQSA-N
MW386.50 g/mol
LogP4.25
Rot. Bonds4

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

4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclooctylidene]methyl]benzenecarboximidamide (PubChem CID 10738922) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclooctylidene]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclooctylidene]methyl]benzenecarboximidamide
PubChem CID10738922
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclooctylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C2/CCCCC/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1
InChIInChI=1S/C24H26N4O/c25-23(26)18-10-6-16(7-11-18)14-20-4-2-1-3-5-21(22(20)29)15-17-8-12-19(13-9-17)24(27)28/h6-15H,1-5H2,(H3,25,26)(H3,27,28)/b20-14-,21-15+
InChIKeySCZBXBBBMCBNSK-TVGQLCNQSA-N
XLogP4.25
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.25
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-oxocyclooctylidene]methyl]benzenecarboximidamide?
The IUPAC name of 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclooctylidene]methyl]benzenecarboximidamide (CID 10738922) is 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclooctylidene]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclooctylidene]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclooctylidene]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/C=C2/CCCCC/C(=C\c3ccc(/C(N)=N/[H])cc3)C2=O)cc1.
What is the InChIKey of 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclooctylidene]methyl]benzenecarboximidamide?
The InChIKey is SCZBXBBBMCBNSK-TVGQLCNQSA-N. The full InChI is InChI=1S/C24H26N4O/c25-23(26)18-10-6-16(7-11-18)14-20-4-2-1-3-5-21(22(20)29)15-17-8-12-19(13-9-17)24(27)28/h6-15H,1-5H2,(H3,25,26)(H3,27,28)/b20-14-,21-15+.
What are the key properties of 4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclooctylidene]methyl]benzenecarboximidamide?
4-[(E)-[(3Z)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclooctylidene]methyl]benzenecarboximidamide has a molecular weight of 386.50 g/mol, XLogP of 4.25, 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-oxocyclooctylidene]methyl]benzenecarboximidamide is sourced from PubChem (CID 10738922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).