4-[(E)-[(3E)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide

C25H28N4O — CID 10787181

IUPAC4-[(E)-[(3E)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(/C(=N/[H])N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C25H28N4O/c1-29(2)25(28)20-13-9-18(10-14-20)16-22-6-4-3-5-21(23(22)30)15-17-7-11-19(12-8-17)24(26)27/h7-16,28H,3-6H2,1-2H3,(H3,26,27)/b21-15+,22-16+,28-25-
InChIKeyRXIPPQMJCYDVEA-UJINSJOPSA-N
MW400.53 g/mol
LogP4.47
Rot. Bonds4

About 4-[(E)-[(3E)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide

4-[(E)-[(3E)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide (PubChem CID 10787181) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-[(E)-[(3E)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(E)-[(3E)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide
PubChem CID10787181
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name4-[(E)-[(3E)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(/C(=N/[H])N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C25H28N4O/c1-29(2)25(28)20-13-9-18(10-14-20)16-22-6-4-3-5-21(23(22)30)15-17-7-11-19(12-8-17)24(26)27/h7-16,28H,3-6H2,1-2H3,(H3,26,27)/b21-15+,22-16+,28-25-
InChIKeyRXIPPQMJCYDVEA-UJINSJOPSA-N
XLogP4.47
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.47
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-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide?
The IUPAC name of 4-[(E)-[(3E)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide (CID 10787181) is 4-[(E)-[(3E)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(E)-[(3E)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[(E)-[(3E)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(/C(=N/[H])N(C)C)cc3)C2=O)cc1.
What is the InChIKey of 4-[(E)-[(3E)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide?
The InChIKey is RXIPPQMJCYDVEA-UJINSJOPSA-N. The full InChI is InChI=1S/C25H28N4O/c1-29(2)25(28)20-13-9-18(10-14-20)16-22-6-4-3-5-21(23(22)30)15-17-7-11-19(12-8-17)24(26)27/h7-16,28H,3-6H2,1-2H3,(H3,26,27)/b21-15+,22-16+,28-25-.
What are the key properties of 4-[(E)-[(3E)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide?
4-[(E)-[(3E)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide has a molecular weight of 400.53 g/mol, XLogP of 4.47, 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-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide is sourced from PubChem (CID 10787181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).