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

C23H23N3O2 — CID 10738109

IUPAC4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)=O)cc3)C2=O)cc1
InChIInChI=1S/C23H23N3O2/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)27)14-16-7-11-18(12-8-16)23(26)28/h5-14H,1-4H2,(H3,24,25)(H2,26,28)/b19-13+,20-14+
InChIKeyBWVHRWKRSPMRHO-IWGRKNQJSA-N
MW373.46 g/mol
LogP3.68
Rot. Bonds4

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

4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzamide (PubChem CID 10738109) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzamide.

Molecular Properties

Compound Name4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzamide
PubChem CID10738109
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)=O)cc3)C2=O)cc1
InChIInChI=1S/C23H23N3O2/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)27)14-16-7-11-18(12-8-16)23(26)28/h5-14H,1-4H2,(H3,24,25)(H2,26,28)/b19-13+,20-14+
InChIKeyBWVHRWKRSPMRHO-IWGRKNQJSA-N
XLogP3.68
TPSA110.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.68
H-Bond Donors ≤ 53
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]benzamide?
The IUPAC name of 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzamide (CID 10738109) is 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzamide.
What is the SMILES notation for 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzamide?
The canonical SMILES for 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzamide is [H]/N=C(\N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)=O)cc3)C2=O)cc1.
What is the InChIKey of 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzamide?
The InChIKey is BWVHRWKRSPMRHO-IWGRKNQJSA-N. The full InChI is InChI=1S/C23H23N3O2/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)27)14-16-7-11-18(12-8-16)23(26)28/h5-14H,1-4H2,(H3,24,25)(H2,26,28)/b19-13+,20-14+.
What are the key properties of 4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzamide?
4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzamide has a molecular weight of 373.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 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]benzamide is sourced from PubChem (CID 10738109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).