5-(diethylamino)-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol

C23H32N4O — CID 135501758

IUPAC5-(diethylamino)-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)c(O)c1
InChIInChI=1S/C23H32N4O/c1-4-26(5-2)22-11-10-21(23(28)16-22)17-24-27-14-12-25(13-15-27)18-20-8-6-19(3)7-9-20/h6-11,16-17,28H,4-5,12-15,18H2,1-3H3/b24-17+
InChIKeyVODVJMAXABFWMF-JJIBRWJFSA-N
MW380.54 g/mol
LogP3.70
Rot. Bonds7

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

5-(diethylamino)-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (PubChem CID 135501758) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 5-(diethylamino)-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name5-(diethylamino)-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
PubChem CID135501758
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name5-(diethylamino)-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)c(O)c1
InChIInChI=1S/C23H32N4O/c1-4-26(5-2)22-11-10-21(23(28)16-22)17-24-27-14-12-25(13-15-27)18-20-8-6-19(3)7-9-20/h6-11,16-17,28H,4-5,12-15,18H2,1-3H3/b24-17+
InChIKeyVODVJMAXABFWMF-JJIBRWJFSA-N
XLogP3.70
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 5-(diethylamino)-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (CID 135501758) is 5-(diethylamino)-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 5-(diethylamino)-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 5-(diethylamino)-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)c(O)c1.
What is the InChIKey of 5-(diethylamino)-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The InChIKey is VODVJMAXABFWMF-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H32N4O/c1-4-26(5-2)22-11-10-21(23(28)16-22)17-24-27-14-12-25(13-15-27)18-20-8-6-19(3)7-9-20/h6-11,16-17,28H,4-5,12-15,18H2,1-3H3/b24-17+.
What are the key properties of 5-(diethylamino)-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
5-(diethylamino)-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol has a molecular weight of 380.54 g/mol, XLogP of 3.70, 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-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135501758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).