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

C23H24N4O — CID 10833102

IUPAC3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C=C2\CCCC/C(=C\c3cccc(/C(N)=N/[H])c3)C2=O)c1
InChIInChI=1S/C23H24N4O/c24-22(25)19-9-3-5-15(13-19)11-17-7-1-2-8-18(21(17)28)12-16-6-4-10-20(14-16)23(26)27/h3-6,9-14H,1-2,7-8H2,(H3,24,25)(H3,26,27)/b17-11+,18-12+
InChIKeyPHAIUFIPJBFOPT-JYFOCSDGSA-N
MW372.47 g/mol
LogP3.86
Rot. Bonds4

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

3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide (PubChem CID 10833102) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide
PubChem CID10833102
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C=C2\CCCC/C(=C\c3cccc(/C(N)=N/[H])c3)C2=O)c1
InChIInChI=1S/C23H24N4O/c24-22(25)19-9-3-5-15(13-19)11-17-7-1-2-8-18(21(17)28)12-16-6-4-10-20(14-16)23(26)27/h3-6,9-14H,1-2,7-8H2,(H3,24,25)(H3,26,27)/b17-11+,18-12+
InChIKeyPHAIUFIPJBFOPT-JYFOCSDGSA-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'}

Analyze 3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-[(3E)-3-[(4-carbamimidoylphenyl)methylidene]-2-oxocyclodecylidene]methyl]benzenecarboximidamide
CID 11796080
3-(4-oxobut-1-enyl)benzenecarboximidamide
CID 170481809
4-(3-carbamimidoylphenyl)but-3-enoic acid
CID 170483511
3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide
CID 70416553
3-(2-phenylethenylsulfonyl)benzenecarboximidamide
CID 57223238
(3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
CID 10501283
3-sulfanylbenzenecarboximidamide
CID 69159686
azanium 3-carbamimidoylbenzoate
CID 69273733
3-(phenylsulfamoyl)benzenecarboximidamide
CID 71451445
ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 10646342
5-oxo-7,8-dihydro-6H-naphthalene-1-carboximidamide;hydrochloride
CID 18937912
(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
CID 177487942

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide?
The IUPAC name of 3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide (CID 10833102) is 3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(/C=C2\CCCC/C(=C\c3cccc(/C(N)=N/[H])c3)C2=O)c1.
What is the InChIKey of 3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide?
The InChIKey is PHAIUFIPJBFOPT-JYFOCSDGSA-N. The full InChI is InChI=1S/C23H24N4O/c24-22(25)19-9-3-5-15(13-19)11-17-7-1-2-8-18(21(17)28)12-16-6-4-10-20(14-16)23(26)27/h3-6,9-14H,1-2,7-8H2,(H3,24,25)(H3,26,27)/b17-11+,18-12+.
What are the key properties of 3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide?
3-[(E)-[(3E)-3-[(3-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 3-[(E)-[(3E)-3-[(3-carbamimidoylphenyl)methylidene]-2-oxocycloheptylidene]methyl]benzenecarboximidamide is sourced from PubChem (CID 10833102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).