2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol

C20H25N3O — CID 879214

IUPAC2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCc1ccc(CN2CCN(N=Cc3ccccc3O)CC2)c(C)c1
InChIInChI=1S/C20H25N3O/c1-16-7-8-19(17(2)13-16)15-22-9-11-23(12-10-22)21-14-18-5-3-4-6-20(18)24/h3-8,13-14,24H,9-12,15H2,1-2H3
InChIKeyFGGHCLKXAKTTDB-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.16
Rot. Bonds4

About 2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol

2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (PubChem CID 879214) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
PubChem CID879214
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCc1ccc(CN2CCN(N=Cc3ccccc3O)CC2)c(C)c1
InChIInChI=1S/C20H25N3O/c1-16-7-8-19(17(2)13-16)15-22-9-11-23(12-10-22)21-14-18-5-3-4-6-20(18)24/h3-8,13-14,24H,9-12,15H2,1-2H3
InChIKeyFGGHCLKXAKTTDB-UHFFFAOYSA-N
XLogP3.16
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (CID 879214) is 2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is Cc1ccc(CN2CCN(N=Cc3ccccc3O)CC2)c(C)c1.
What is the InChIKey of 2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The InChIKey is FGGHCLKXAKTTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-16-7-8-19(17(2)13-16)15-22-9-11-23(12-10-22)21-14-18-5-3-4-6-20(18)24/h3-8,13-14,24H,9-12,15H2,1-2H3.
What are the key properties of 2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol has a molecular weight of 323.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 879214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).