N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide

C23H17ClN6O — CID 135834222

IUPACN-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide
SMILESN#Cc1ccc(/C=N/N/C(=N\N=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H17ClN6O/c24-21-12-10-19(11-13-21)16-27-30-23(28-22(31)20-4-2-1-3-5-20)29-26-15-18-8-6-17(14-25)7-9-18/h1-13,15-16H,(H2,28,29,30,31)/b26-15+,27-16+
InChIKeyURUNUBJSNCOENO-JQMRRPHZSA-N
MW428.88 g/mol
LogP3.96
Rot. Bonds5

About N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide

N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide (PubChem CID 135834222) has the molecular formula C23H17ClN6O and a molecular weight of 428.88 g/mol. Its IUPAC name is N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide
PubChem CID135834222
Molecular FormulaC23H17ClN6O
Molecular Weight428.88 g/mol
Exact Mass428.12
IUPAC NameN-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide
SMILESN#Cc1ccc(/C=N/N/C(=N\N=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H17ClN6O/c24-21-12-10-19(11-13-21)16-27-30-23(28-22(31)20-4-2-1-3-5-20)29-26-15-18-8-6-17(14-25)7-9-18/h1-13,15-16H,(H2,28,29,30,31)/b26-15+,27-16+
InChIKeyURUNUBJSNCOENO-JQMRRPHZSA-N
XLogP3.96
TPSA102.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-iodobenzamide
CID 135834176
N-[N,N'-bis[(3-chlorophenyl)methylideneamino]carbamimidoyl]benzamide
CID 152756713
N-[(4-cyanophenyl)methylideneamino]-4-phenylbenzamide
CID 681341
N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride
CID 173457720
N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide
CID 173463123
N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,4-dichlorobenzamide
CID 135834188
N-[(Z)-N,N'-bis[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]benzamide
CID 135834187
N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide
CID 152760572
N-[[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]benzamide
CID 3521596
N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide
CID 152752049
N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide
CID 135834221
N-[(E)-(4-cyanophenyl)methylideneamino]pyridine-3-carboxamide
CID 6895632

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide?
The IUPAC name of N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide (CID 135834222) is N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide.
What is the SMILES notation for N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide?
The canonical SMILES for N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide is N#Cc1ccc(/C=N/N/C(=N\N=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide?
The InChIKey is URUNUBJSNCOENO-JQMRRPHZSA-N. The full InChI is InChI=1S/C23H17ClN6O/c24-21-12-10-19(11-13-21)16-27-30-23(28-22(31)20-4-2-1-3-5-20)29-26-15-18-8-6-17(14-25)7-9-18/h1-13,15-16H,(H2,28,29,30,31)/b26-15+,27-16+.
What are the key properties of N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide?
N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide has a molecular weight of 428.88 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide is sourced from PubChem (CID 135834222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).