2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride

C21H20ClFN6 — CID 134135634

IUPAC2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C21H19FN6.ClH/c22-19-9-11-20(12-10-19)27-25-13-15-1-5-17(6-2-15)18-7-3-16(4-8-18)14-26-28-21(23)24;/h1-14,27H,(H4,23,24,28);1H/b25-13+,26-14+;
InChIKeyFOKQGLIRYROPCF-RXQQCVBLSA-N
MW410.88 g/mol
LogP3.97
Rot. Bonds6

About 2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride

2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride (PubChem CID 134135634) has the molecular formula C21H20ClFN6 and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride
PubChem CID134135634
Molecular FormulaC21H20ClFN6
Molecular Weight410.88 g/mol
Exact Mass410.14
IUPAC Name2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C21H19FN6.ClH/c22-19-9-11-20(12-10-19)27-25-13-15-1-5-17(6-2-15)18-7-3-16(4-8-18)14-26-28-21(23)24;/h1-14,27H,(H4,23,24,28);1H/b25-13+,26-14+;
InChIKeyFOKQGLIRYROPCF-RXQQCVBLSA-N
XLogP3.97
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride (CID 134135634) is 2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride is Cl.NC(N)=N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride?
The InChIKey is FOKQGLIRYROPCF-RXQQCVBLSA-N. The full InChI is InChI=1S/C21H19FN6.ClH/c22-19-9-11-20(12-10-19)27-25-13-15-1-5-17(6-2-15)18-7-3-16(4-8-18)14-26-28-21(23)24;/h1-14,27H,(H4,23,24,28);1H/b25-13+,26-14+;.
What are the key properties of 2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride?
2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride has a molecular weight of 410.88 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 134135634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).