(E)-N-(4-benzylpiperazin-1-yl)-1-(3-chlorophenyl)methanimine

C18H20ClN3 — CID 5343150

IUPAC(E)-N-(4-benzylpiperazin-1-yl)-1-(3-chlorophenyl)methanimine
SMILESClc1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H20ClN3/c19-18-8-4-7-17(13-18)14-20-22-11-9-21(10-12-22)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2/b20-14+
InChIKeyKBUIURUSSHIMGT-XSFVSMFZSA-N
MW313.83 g/mol
LogP3.49
Rot. Bonds4

About (E)-N-(4-benzylpiperazin-1-yl)-1-(3-chlorophenyl)methanimine

(E)-N-(4-benzylpiperazin-1-yl)-1-(3-chlorophenyl)methanimine (PubChem CID 5343150) has the molecular formula C18H20ClN3 and a molecular weight of 313.83 g/mol. Its IUPAC name is (E)-N-(4-benzylpiperazin-1-yl)-1-(3-chlorophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-(4-benzylpiperazin-1-yl)-1-(3-chlorophenyl)methanimine
PubChem CID5343150
Molecular FormulaC18H20ClN3
Molecular Weight313.83 g/mol
Exact Mass313.13
IUPAC Name(E)-N-(4-benzylpiperazin-1-yl)-1-(3-chlorophenyl)methanimine
SMILESClc1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H20ClN3/c19-18-8-4-7-17(13-18)14-20-22-11-9-21(10-12-22)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2/b20-14+
InChIKeyKBUIURUSSHIMGT-XSFVSMFZSA-N
XLogP3.49
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-benzylpiperazin-1-yl)-1-(3-chlorophenyl)methanimine?
The IUPAC name of (E)-N-(4-benzylpiperazin-1-yl)-1-(3-chlorophenyl)methanimine (CID 5343150) is (E)-N-(4-benzylpiperazin-1-yl)-1-(3-chlorophenyl)methanimine.
What is the SMILES notation for (E)-N-(4-benzylpiperazin-1-yl)-1-(3-chlorophenyl)methanimine?
The canonical SMILES for (E)-N-(4-benzylpiperazin-1-yl)-1-(3-chlorophenyl)methanimine is Clc1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of (E)-N-(4-benzylpiperazin-1-yl)-1-(3-chlorophenyl)methanimine?
The InChIKey is KBUIURUSSHIMGT-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H20ClN3/c19-18-8-4-7-17(13-18)14-20-22-11-9-21(10-12-22)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2/b20-14+.
What are the key properties of (E)-N-(4-benzylpiperazin-1-yl)-1-(3-chlorophenyl)methanimine?
(E)-N-(4-benzylpiperazin-1-yl)-1-(3-chlorophenyl)methanimine has a molecular weight of 313.83 g/mol, XLogP of 3.49, 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-(3-chlorophenyl)methanimine is sourced from PubChem (CID 5343150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).