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

C26H29N3O2 — CID 135519156

IUPAC2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol
SMILESCCOc1cccc(/C=N/N2CCN(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/b27-20+
InChIKeyQEGSDYJHBDLGKO-NHFJDJAPSA-N
MW415.54 g/mol
LogP4.53
Rot. Bonds7

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

2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol (PubChem CID 135519156) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol
PubChem CID135519156
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol
SMILESCCOc1cccc(/C=N/N2CCN(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/b27-20+
InChIKeyQEGSDYJHBDLGKO-NHFJDJAPSA-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

5-Hexyl-2-[2-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenol
CID 44450006
4-{(E)-[(4-benzylpiperazin-1-yl)imino]methyl}-2-ethoxyphenol
CID 135635824
2-methoxy-4-{(1Z)-N-[4-(4-methylbenzyl)piperazin-1-yl]ethanimidoyl}phenol
CID 135426045
5-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-2-methoxyphenol
CID 6905992
2-Ethoxy-6-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}phenol
CID 23723280
2-{[3-(3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl]methyl}-6-ethoxyphenol
CID 23723495
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135521584
2-[(4-Benzyl-piperazin-1-ylimino)-methyl]-6-methoxy-phenol
CID 135576943
2-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]-6-ethoxyphenol
CID 135613696
2-{1-benzyl-4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-2-yl}ethanol
CID 16192521
2-{[3-(2-Hydroxyethyl)-4-(3-phenylpropyl)-1-piperazinyl]methyl}-6-methoxyphenol
CID 23723450
2-{[(E)-4-(9H-Fluoren-9-yl)-piperazin-1-ylimino]-methyl}-6-methoxy-phenol
CID 135505971

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol?
The IUPAC name of 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol (CID 135519156) is 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol?
The canonical SMILES for 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol is CCOc1cccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O.
What is the InChIKey of 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol?
The InChIKey is QEGSDYJHBDLGKO-NHFJDJAPSA-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/b27-20+.
What are the key properties of 2-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol?
2-[(E)-(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-[(E)-(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol is sourced from PubChem (CID 135519156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).