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

C22H30N4O — CID 135498047

IUPAC2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)c(O)c1
InChIInChI=1S/C22H30N4O/c1-3-25(4-2)21-11-10-20(22(27)16-21)17-23-26-14-12-24(13-15-26)18-19-8-6-5-7-9-19/h5-11,16-17,27H,3-4,12-15,18H2,1-2H3/b23-17+
InChIKeyPVHZCSHYFDXMFE-HAVVHWLPSA-N
MW366.51 g/mol
LogP3.39
Rot. Bonds7

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

2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol (PubChem CID 135498047) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol.

Molecular Properties

Compound Name2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol
PubChem CID135498047
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)c(O)c1
InChIInChI=1S/C22H30N4O/c1-3-25(4-2)21-11-10-20(22(27)16-21)17-23-26-14-12-24(13-15-26)18-19-8-6-5-7-9-19/h5-11,16-17,27H,3-4,12-15,18H2,1-2H3/b23-17+
InChIKeyPVHZCSHYFDXMFE-HAVVHWLPSA-N
XLogP3.39
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.39
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'}

Analyze 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(((4-(4-Chlorobenzyl)-1-piperazinyl)imino)methyl)-5-(diethylamino)phenol
CID 135470757
3-(4-Benzyl-piperazin-1-yl)-phenol
CID 10015867
2-[1-(4-Phenyl-piperazin-1-ylimino)-ethyl]-phenol
CID 135492287
3-[(2S)-2-methyl-4-(3-phenylpropyl)piperazin-1-yl]phenol
CID 49850462
2-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]guanidine
CID 135433199
5-(Diethylamino)-2-{[(2,4-dimethylphenyl)imino]methyl}phenol
CID 785653
5-(Diethylamino)-2-({[4-(4-methylbenzyl)-1-piperazinyl]imino}methyl)phenol
CID 135501758
5-(Diethylamino)-2-({[4-(diethylamino)phenyl]imino}methyl)phenol
CID 692801
3-[(2R)-2-methyl-4-(3-phenylpropyl)piperazin-1-yl]phenol
CID 49850463
3-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol
CID 53355391
3-[4-(3-Phenylpropyl)piperazin-1-yl]phenol
CID 54581113
3-[(2S,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol
CID 54583091

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol?
The IUPAC name of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol (CID 135498047) is 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol.
What is the SMILES notation for 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol?
The canonical SMILES for 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol is CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)c(O)c1.
What is the InChIKey of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol?
The InChIKey is PVHZCSHYFDXMFE-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H30N4O/c1-3-25(4-2)21-11-10-20(22(27)16-21)17-23-26-14-12-24(13-15-26)18-19-8-6-5-7-9-19/h5-11,16-17,27H,3-4,12-15,18H2,1-2H3/b23-17+.
What are the key properties of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol?
2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol has a molecular weight of 366.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol is sourced from PubChem (CID 135498047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).