2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol

C25H25N3O2 — CID 135505971

IUPAC2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1O
InChIInChI=1S/C25H25N3O2/c1-30-23-12-6-7-18(25(23)29)17-26-28-15-13-27(14-16-28)24-21-10-4-2-8-19(21)20-9-3-5-11-22(20)24/h2-12,17,24,29H,13-16H2,1H3/b26-17+
InChIKeyBYKIBMZSNQDEBY-YZSQISJMSA-N
MW399.49 g/mol
LogP4.12
Rot. Bonds4

About 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol

2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol (PubChem CID 135505971) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol
PubChem CID135505971
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1O
InChIInChI=1S/C25H25N3O2/c1-30-23-12-6-7-18(25(23)29)17-26-28-15-13-27(14-16-28)24-21-10-4-2-8-19(21)20-9-3-5-11-22(20)24/h2-12,17,24,29H,13-16H2,1H3/b26-17+
InChIKeyBYKIBMZSNQDEBY-YZSQISJMSA-N
XLogP4.12
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.12
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-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-2-methoxyphenol
CID 6905992
4-{[(E)-4-(9H-Fluoren-9-yl)-piperazin-1-ylimino]-methyl}-benzene-1,2-diol
CID 135630064
3-({[4-(9H-fluoren-9-yl)piperazin-1-yl]imino}methyl)phenol
CID 5350800
2-[(4-Benzyl-piperazin-1-ylimino)-methyl]-6-methoxy-phenol
CID 135576943
(E)-N-(3,4-dimethoxybenzylidene)-4-(9H-fluoren-9-yl)piperazin-1-amine
CID 6887111
(E)-4-(9H-fluoren-9-yl)-N-(3,4,5-trimethoxybenzylidene)piperazin-1-amine
CID 6868113
4-({[4-(9H-fluoren-9-yl)piperazin-1-yl]imino}methyl)-2,6-dimethoxyphenol
CID 135517091
4-({[4-(9H-fluoren-9-yl)-1-piperazinyl]imino}methyl)-2-methoxyphenol
CID 135501762
2-((E)-{[4-(2,4-dimethylbenzyl)-1-piperazinyl]imino}methyl)-6-methoxyphenol
CID 135548562
2-{[4-(Diphenylmethyl)piperazin-1-yl]methyl}-6-methoxyphenol
CID 4010328
2-(((4-Benzhydryl-1-piperazinyl)imino)methyl)-6-methoxyphenol
CID 135519109
(E)-2-(((4-benzhydrylpiperazin-1-yl)imino)methyl)-6-ethoxyphenol
CID 135519156

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol (CID 135505971) is 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol is COc1cccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1O.
What is the InChIKey of 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol?
The InChIKey is BYKIBMZSNQDEBY-YZSQISJMSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-30-23-12-6-7-18(25(23)29)17-26-28-15-13-27(14-16-28)24-21-10-4-2-8-19(21)20-9-3-5-11-22(20)24/h2-12,17,24,29H,13-16H2,1H3/b26-17+.
What are the key properties of 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol?
2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 399.49 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135505971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).