N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine

C20H24FN3 — CID 879090

IUPACN-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine
SMILESCc1ccc(CN2CCN(N=Cc3ccccc3F)CC2)c(C)c1
InChIInChI=1S/C20H24FN3/c1-16-7-8-19(17(2)13-16)15-23-9-11-24(12-10-23)22-14-18-5-3-4-6-20(18)21/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyKPTDKZBLPIBXFQ-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.59
Rot. Bonds4

About N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine

N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine (PubChem CID 879090) has the molecular formula C20H24FN3 and a molecular weight of 325.43 g/mol. Its IUPAC name is N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine.

Molecular Properties

Compound NameN-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine
PubChem CID879090
Molecular FormulaC20H24FN3
Molecular Weight325.43 g/mol
Exact Mass325.20
IUPAC NameN-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine
SMILESCc1ccc(CN2CCN(N=Cc3ccccc3F)CC2)c(C)c1
InChIInChI=1S/C20H24FN3/c1-16-7-8-19(17(2)13-16)15-23-9-11-24(12-10-23)22-14-18-5-3-4-6-20(18)21/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyKPTDKZBLPIBXFQ-UHFFFAOYSA-N
XLogP3.59
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.59
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 N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine?
The IUPAC name of N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine (CID 879090) is N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine.
What is the SMILES notation for N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine?
The canonical SMILES for N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine is Cc1ccc(CN2CCN(N=Cc3ccccc3F)CC2)c(C)c1.
What is the InChIKey of N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine?
The InChIKey is KPTDKZBLPIBXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3/c1-16-7-8-19(17(2)13-16)15-23-9-11-24(12-10-23)22-14-18-5-3-4-6-20(18)21/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine?
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine has a molecular weight of 325.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine is sourced from PubChem (CID 879090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).