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

C26H29N3O2 — CID 2868303

IUPAC2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol
SMILESCCOc1cccc(C=NN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O
InChIInChI=1S/C26H29N3O2/c1-2-31-24-15-9-14-23(26(24)30)20-27-29-18-16-28(17-19-29)25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,20,25,30H,2,16-19H2,1H3
InChIKeyQEGSDYJHBDLGKO-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.53
Rot. Bonds7

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

2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol (PubChem CID 2868303) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol
PubChem CID2868303
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol
SMILESCCOc1cccc(C=NN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O
InChIInChI=1S/C26H29N3O2/c1-2-31-24-15-9-14-23(26(24)30)20-27-29-18-16-28(17-19-29)25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,20,25,30H,2,16-19H2,1H3
InChIKeyQEGSDYJHBDLGKO-UHFFFAOYSA-N
XLogP4.53
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.53
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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Related Compounds

2-ethoxy-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride
CID 136666054
2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
CID 135852425
2-ethoxy-6-[(Z)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
CID 135928779
2-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-6-ethoxyphenol
CID 135948689
2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol
CID 3122939
2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol
CID 135821474
2-ethoxy-6-(phenyliminomethyl)phenol
CID 135657442
(2E)-2-[(E)-(3-ethoxy-2-hydroxyphenyl)methylidenehydrazinylidene]-1,2-diphenylethanone
CID 135736502
3-[(4-benzhydrylpiperazin-1-yl)iminomethyl]phenol
CID 23935322
2-[[(2R)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-6-ethoxyphenol
CID 135595845
N-(4-benzylpiperazin-1-yl)-1-(2-ethoxyphenyl)methanimine chloride
CID 53351898
2-ethoxy-6-[2-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135487695

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol?
The IUPAC name of 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol (CID 2868303) is 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol?
The canonical SMILES for 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol is CCOc1cccc(C=NN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O.
What is the InChIKey of 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol?
The InChIKey is QEGSDYJHBDLGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-2-31-24-15-9-14-23(26(24)30)20-27-29-18-16-28(17-19-29)25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,20,25,30H,2,16-19H2,1H3.
What are the key properties of 2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol?
2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol has a molecular weight of 415.54 g/mol, XLogP of 4.53, 7 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]-6-ethoxyphenol is sourced from PubChem (CID 2868303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).