2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol

C20H23N3O — CID 727344

IUPAC2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(C=NN2CCN(c3ccccc3)CC2)c1O
InChIInChI=1S/C20H23N3O/c1-2-7-17-8-6-9-18(20(17)24)16-21-23-14-12-22(13-15-23)19-10-4-3-5-11-19/h2-6,8-11,16,24H,1,7,12-15H2
InChIKeyPWZVBZNJCAJECZ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.28
Rot. Bonds5

About 2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol

2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol (PubChem CID 727344) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol
PubChem CID727344
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(C=NN2CCN(c3ccccc3)CC2)c1O
InChIInChI=1S/C20H23N3O/c1-2-7-17-8-6-9-18(20(17)24)16-21-23-14-12-22(13-15-23)19-10-4-3-5-11-19/h2-6,8-11,16,24H,1,7,12-15H2
InChIKeyPWZVBZNJCAJECZ-UHFFFAOYSA-N
XLogP3.28
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.28
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol?
The IUPAC name of 2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol (CID 727344) is 2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol?
The canonical SMILES for 2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol is C=CCc1cccc(C=NN2CCN(c3ccccc3)CC2)c1O.
What is the InChIKey of 2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol?
The InChIKey is PWZVBZNJCAJECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-2-7-17-8-6-9-18(20(17)24)16-21-23-14-12-22(13-15-23)19-10-4-3-5-11-19/h2-6,8-11,16,24H,1,7,12-15H2.
What are the key properties of 2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol?
2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol has a molecular weight of 321.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol is sourced from PubChem (CID 727344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).