5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol

C26H32N4O — CID 135501766

IUPAC5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c(O)c1
InChIInChI=1S/C26H32N4O/c1-3-29(4-2)24-13-12-22(26(31)18-24)19-27-30-16-14-28(15-17-30)20-23-10-7-9-21-8-5-6-11-25(21)23/h5-13,18-19,31H,3-4,14-17,20H2,1-2H3/b27-19+
InChIKeyQVTXXDKOBLBANO-ZXVVBBHZSA-N
MW416.57 g/mol
LogP4.54
Rot. Bonds7

About 5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol

5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol (PubChem CID 135501766) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
PubChem CID135501766
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c(O)c1
InChIInChI=1S/C26H32N4O/c1-3-29(4-2)24-13-12-22(26(31)18-24)19-27-30-16-14-28(15-17-30)20-23-10-7-9-21-8-5-6-11-25(21)23/h5-13,18-19,31H,3-4,14-17,20H2,1-2H3/b27-19+
InChIKeyQVTXXDKOBLBANO-ZXVVBBHZSA-N
XLogP4.54
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.54
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-(Diethylamino)-2-({[4-(4-methylbenzyl)-1-piperazinyl]imino}methyl)phenol
CID 135501758
3-[Methyl-[3-(4-naphthalen-2-ylpiperazin-1-yl)propyl]amino]phenol
CID 90656684
2-[(E)-(benzhydrylidenehydrazinylidene)methyl]-5-(diethylamino)phenol
CID 135401259
5-(Diethylamino)-2-({[4-(2,4-dimethylbenzyl)-1-piperazinyl]imino}methyl)phenol
CID 135498017
5-(diethylamino)-2-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]phenol
CID 135614214
5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenol
CID 135401273
2-(((4-Benzyl-1-piperazinyl)imino)methyl)-5-(diethylamino)phenol
CID 135498047
2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyliminomethyl]-5-(diethylamino)phenol
CID 145949877
Hydrazine, N-(2-hydroxynaphth-1-ylmethylene)-N'-(4-dimethylaminobenzylideno)-
CID 135693158
US10196346, Example 5
CID 137136946
3-(Diethylamino)-6-[(2,2-diphenylhydrazinyl)methylidene]-1-cyclohexa-2,4-dienone
CID 3391206
N,N'-bis[4-(N,N-diethylamino)salicylidene]ethylenediamine
CID 369987

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol (CID 135501766) is 5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol is CCN(CC)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c(O)c1.
What is the InChIKey of 5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
The InChIKey is QVTXXDKOBLBANO-ZXVVBBHZSA-N. The full InChI is InChI=1S/C26H32N4O/c1-3-29(4-2)24-13-12-22(26(31)18-24)19-27-30-16-14-28(15-17-30)20-23-10-7-9-21-8-5-6-11-25(21)23/h5-13,18-19,31H,3-4,14-17,20H2,1-2H3/b27-19+.
What are the key properties of 5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol has a molecular weight of 416.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135501766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).