(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride

C18H20Cl2FN3 — CID 45046994

IUPAC(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride
SMILESCl.Fc1cccc(Cl)c1/C=N/N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19ClFN3.ClH/c19-17-7-4-8-18(20)16(17)13-21-23-11-9-22(10-12-23)14-15-5-2-1-3-6-15;/h1-8,13H,9-12,14H2;1H/b21-13+;
InChIKeyHZBJPMKVSSKJED-PGCULMPHSA-N
MW368.28 g/mol
LogP4.05
Rot. Bonds4

About (E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride

(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride (PubChem CID 45046994) has the molecular formula C18H20Cl2FN3 and a molecular weight of 368.28 g/mol. Its IUPAC name is (E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride.

Molecular Properties

Compound Name(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride
PubChem CID45046994
Molecular FormulaC18H20Cl2FN3
Molecular Weight368.28 g/mol
Exact Mass367.10
IUPAC Name(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride
SMILESCl.Fc1cccc(Cl)c1/C=N/N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19ClFN3.ClH/c19-17-7-4-8-18(20)16(17)13-21-23-11-9-22(10-12-23)14-15-5-2-1-3-6-15;/h1-8,13H,9-12,14H2;1H/b21-13+;
InChIKeyHZBJPMKVSSKJED-PGCULMPHSA-N
XLogP4.05
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine
CID 869953
(E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride
CID 45045654
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2,6-dichlorophenyl)methanimine
CID 5343531
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)methanimine
CID 5342676
N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2,3-dichlorophenyl)methanimine
CID 2143721
(Z)-1-(2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
CID 5392046
N-(4-benzylpiperazin-1-yl)-1-pyridin-4-ylmethanimine;hydrochloride
CID 2868959
N-(4-benzylpiperazin-1-yl)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methanimine
CID 2322272
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)methanimine
CID 6878328
(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)methanimine
CID 5410346
(E)-N-(4-benzylpiperazin-1-yl)-1-(4-bromophenyl)methanimine
CID 5343052
N-(4-benzylpiperazin-1-yl)-1-(4-methylphenyl)methanimine
CID 726928

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride?
The IUPAC name of (E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride (CID 45046994) is (E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride.
What is the SMILES notation for (E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride?
The canonical SMILES for (E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride is Cl.Fc1cccc(Cl)c1/C=N/N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride?
The InChIKey is HZBJPMKVSSKJED-PGCULMPHSA-N. The full InChI is InChI=1S/C18H19ClFN3.ClH/c19-17-7-4-8-18(20)16(17)13-21-23-11-9-22(10-12-23)14-15-5-2-1-3-6-15;/h1-8,13H,9-12,14H2;1H/b21-13+;.
What are the key properties of (E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride?
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride has a molecular weight of 368.28 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride is sourced from PubChem (CID 45046994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).