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

C22H23N3O — CID 135470756

IUPAC2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H23N3O/c26-22-11-4-2-7-19(22)16-23-25-14-12-24(13-15-25)17-20-9-5-8-18-6-1-3-10-21(18)20/h1-11,16,26H,12-15,17H2/b23-16+
InChIKeyVWZUBIDPLYIBRU-XQNSMLJCSA-N
MW345.45 g/mol
LogP3.70
Rot. Bonds4

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

2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol (PubChem CID 135470756) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
PubChem CID135470756
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H23N3O/c26-22-11-4-2-7-19(22)16-23-25-14-12-24(13-15-25)17-20-9-5-8-18-6-1-3-10-21(18)20/h1-11,16,26H,12-15,17H2/b23-16+
InChIKeyVWZUBIDPLYIBRU-XQNSMLJCSA-N
XLogP3.70
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-{[4-(3-Phenyl-2-propen-1-yl)-1-piperazinyl]methyl}-2-naphthol
CID 2213235
N-[3-(2-methoxyphenyl)-2-propen-1-ylidene]-4-(1-naphthylmethyl)-1-piperazinamine
CID 6862797
5-(3-Naphthalen-2-ylpropyl)-2-(piperidin-1-ylmethyl)phenol
CID 122184332
4-Bromo-2-(((4-(1-naphthylmethyl)-1-piperazinyl)imino)methyl)phenol
CID 135519231
4-{(E)-[(4-benzylpiperazin-1-yl)imino]methyl}phenol
CID 135576688
4-{[(E)-4-(9H-Fluoren-9-yl)-piperazin-1-ylimino]-methyl}-phenol
CID 135505981
Stk326422
CID 745974
Phenol, 2-(((4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)imino)methyl)-, monomethanesulfonate (salt)
CID 135770198
Phenol, 4-(((3,4-dihydro-2(1H)-isoquinolinyl)imino)methyl)-
CID 135770280
Phenol, 2-(((3,4-dihydro-2(1H)-isoquinolinyl)imino)methyl)-
CID 135770281
4-{(1Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanimidoyl}phenol
CID 135426059
2-(((4-Benzyl-1-piperazinyl)imino)methyl)-4,6-diiodophenol
CID 135400253

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol (CID 135470756) is 2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol is Oc1ccccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
The InChIKey is VWZUBIDPLYIBRU-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H23N3O/c26-22-11-4-2-7-19(22)16-23-25-14-12-24(13-15-25)17-20-9-5-8-18-6-1-3-10-21(18)20/h1-11,16,26H,12-15,17H2/b23-16+.
What are the key properties of 2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol has a molecular weight of 345.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135470756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).