2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol

C24H27N3O3 — CID 135492293

IUPAC2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
SMILESCOc1cc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc(OC)c1O
InChIInChI=1S/C24H27N3O3/c1-29-22-14-18(15-23(30-2)24(22)28)16-25-27-12-10-26(11-13-27)17-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,14-16,28H,10-13,17H2,1-2H3/b25-16+
InChIKeyYXBASIHXTDDQPN-PCLIKHOPSA-N
MW405.50 g/mol
LogP3.71
Rot. Bonds6

About 2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol

2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol (PubChem CID 135492293) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
PubChem CID135492293
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
SMILESCOc1cc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc(OC)c1O
InChIInChI=1S/C24H27N3O3/c1-29-22-14-18(15-23(30-2)24(22)28)16-25-27-12-10-26(11-13-27)17-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,14-16,28H,10-13,17H2,1-2H3/b25-16+
InChIKeyYXBASIHXTDDQPN-PCLIKHOPSA-N
XLogP3.71
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,6-Dimethoxy-4-(((4-(4-methylbenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135492297
5-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-2-methoxyphenol
CID 6905992
1-(anthracen-9-ylmethyl)-4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperazine
CID 145950183
(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(1H)-Isoquinolinamine, 3,4-dihydro-N-((3,4,5-trimethoxyphenyl)methylene)-
CID 9588371
2-((E)-{[4-(2,4-dimethylbenzyl)-1-piperazinyl]imino}methyl)-6-methoxyphenol
CID 135548562
4-(((4-Benzyl-1-piperazinyl)imino)methyl)-2,6-dimethoxyphenol
CID 135631971
4-benzyl-N-(3,4,5-trimethoxybenzylidene)-1-piperazinamine
CID 5342738
N-Methyl-N-naphthalen-1-ylmethyl-N'-(3,4,5-trimethoxy-benzylidene)-hydrazine
CID 9579145
2-methoxy-4-[(Z)-[methyl(1-naphthylmethyl)hydrazono]methyl]phenol
CID 135434849

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol (CID 135492293) is 2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol is COc1cc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
The InChIKey is YXBASIHXTDDQPN-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-29-22-14-18(15-23(30-2)24(22)28)16-25-27-12-10-26(11-13-27)17-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,14-16,28H,10-13,17H2,1-2H3/b25-16+.
What are the key properties of 2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol has a molecular weight of 405.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135492293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).