2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol

C28H34N4O — CID 3122939

IUPAC2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(C=NN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(O)c1
InChIInChI=1S/C28H34N4O/c1-3-30(4-2)26-16-15-25(27(33)21-26)22-29-32-19-17-31(18-20-32)28(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21-22,28,33H,3-4,17-20H2,1-2H3
InChIKeyXWPUHTVBFNCIRV-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.98
Rot. Bonds8

About 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol

2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol (PubChem CID 3122939) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol.

Molecular Properties

Compound Name2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol
PubChem CID3122939
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(C=NN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(O)c1
InChIInChI=1S/C28H34N4O/c1-3-30(4-2)26-16-15-25(27(33)21-26)22-29-32-19-17-31(18-20-32)28(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21-22,28,33H,3-4,17-20H2,1-2H3
InChIKeyXWPUHTVBFNCIRV-UHFFFAOYSA-N
XLogP4.98
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.98
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-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol?
The IUPAC name of 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol (CID 3122939) is 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol.
What is the SMILES notation for 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol?
The canonical SMILES for 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol is CCN(CC)c1ccc(C=NN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(O)c1.
What is the InChIKey of 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol?
The InChIKey is XWPUHTVBFNCIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c1-3-30(4-2)26-16-15-25(27(33)21-26)22-29-32-19-17-31(18-20-32)28(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21-22,28,33H,3-4,17-20H2,1-2H3.
What are the key properties of 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol?
2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol has a molecular weight of 442.61 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol is sourced from PubChem (CID 3122939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).