2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol

C25H27N3O2 — CID 135519109

IUPAC2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O
InChIInChI=1S/C25H27N3O2/c1-30-23-14-8-13-22(25(23)29)19-26-28-17-15-27(16-18-28)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,19,24,29H,15-18H2,1H3/b26-19+
InChIKeyUITQGBLFGUWVDH-LGUFXXKBSA-N
MW401.51 g/mol
LogP4.14
Rot. Bonds6

About 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol

2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol (PubChem CID 135519109) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol
PubChem CID135519109
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O
InChIInChI=1S/C25H27N3O2/c1-30-23-14-8-13-22(25(23)29)19-26-28-17-15-27(16-18-28)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,19,24,29H,15-18H2,1H3/b26-19+
InChIKeyUITQGBLFGUWVDH-LGUFXXKBSA-N
XLogP4.14
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol (CID 135519109) is 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol is COc1cccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O.
What is the InChIKey of 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol?
The InChIKey is UITQGBLFGUWVDH-LGUFXXKBSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-30-23-14-8-13-22(25(23)29)19-26-28-17-15-27(16-18-28)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,19,24,29H,15-18H2,1H3/b26-19+.
What are the key properties of 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol?
2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol has a molecular weight of 401.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135519109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).