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

C30H29N3O — CID 155813393

IUPAC2-[[4-(4-benzhydrylpiperazin-1-yl)phenyl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H29N3O/c34-29-14-8-7-13-26(29)23-31-27-15-17-28(18-16-27)32-19-21-33(22-20-32)30(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-18,23,30,34H,19-22H2/b31-23+
InChIKeyUGTFMXFZSIQFIK-UQRQXUALSA-N
MW447.58 g/mol
LogP6.05
Rot. Bonds6

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

2-[[4-(4-benzhydrylpiperazin-1-yl)phenyl]iminomethyl]phenol (PubChem CID 155813393) has the molecular formula C30H29N3O and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[[4-(4-benzhydrylpiperazin-1-yl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[4-(4-benzhydrylpiperazin-1-yl)phenyl]iminomethyl]phenol
PubChem CID155813393
Molecular FormulaC30H29N3O
Molecular Weight447.58 g/mol
Exact Mass447.23
IUPAC Name2-[[4-(4-benzhydrylpiperazin-1-yl)phenyl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H29N3O/c34-29-14-8-7-13-26(29)23-31-27-15-17-28(18-16-27)32-19-21-33(22-20-32)30(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-18,23,30,34H,19-22H2/b31-23+
InChIKeyUGTFMXFZSIQFIK-UQRQXUALSA-N
XLogP6.05
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(4-benzhydrylpiperazin-1-yl)phenyl]iminomethyl]phenol?
The IUPAC name of 2-[[4-(4-benzhydrylpiperazin-1-yl)phenyl]iminomethyl]phenol (CID 155813393) is 2-[[4-(4-benzhydrylpiperazin-1-yl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[4-(4-benzhydrylpiperazin-1-yl)phenyl]iminomethyl]phenol?
The canonical SMILES for 2-[[4-(4-benzhydrylpiperazin-1-yl)phenyl]iminomethyl]phenol is Oc1ccccc1/C=N/c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-benzhydrylpiperazin-1-yl)phenyl]iminomethyl]phenol?
The InChIKey is UGTFMXFZSIQFIK-UQRQXUALSA-N. The full InChI is InChI=1S/C30H29N3O/c34-29-14-8-7-13-26(29)23-31-27-15-17-28(18-16-27)32-19-21-33(22-20-32)30(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-18,23,30,34H,19-22H2/b31-23+.
What are the key properties of 2-[[4-(4-benzhydrylpiperazin-1-yl)phenyl]iminomethyl]phenol?
2-[[4-(4-benzhydrylpiperazin-1-yl)phenyl]iminomethyl]phenol has a molecular weight of 447.58 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-benzhydrylpiperazin-1-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 155813393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).