2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate

C24H27N3O2 — CID 3407708

IUPAC2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate
SMILESCCOc1cccc(C=NN2CC[NH+](Cc3cccc4ccccc34)CC2)c1[O-]
InChIInChI=1S/C24H27N3O2/c1-2-29-23-12-6-9-20(24(23)28)17-25-27-15-13-26(14-16-27)18-21-10-5-8-19-7-3-4-11-22(19)21/h3-12,17,28H,2,13-16,18H2,1H3
InChIKeySSOGYPFQHBQAHZ-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.05
Rot. Bonds6

About 2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate

2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate (PubChem CID 3407708) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate.

Molecular Properties

Compound Name2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate
PubChem CID3407708
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate
SMILESCCOc1cccc(C=NN2CC[NH+](Cc3cccc4ccccc34)CC2)c1[O-]
InChIInChI=1S/C24H27N3O2/c1-2-29-23-12-6-9-20(24(23)28)17-25-27-15-13-26(14-16-27)18-21-10-5-8-19-7-3-4-11-22(19)21/h3-12,17,28H,2,13-16,18H2,1H3
InChIKeySSOGYPFQHBQAHZ-UHFFFAOYSA-N
XLogP2.05
TPSA52.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-olate
CID 4532858
N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine
CID 2139353
2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate
CID 5201228
(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine
CID 7420750
1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol
CID 135606998
2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol
CID 135821474
2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
CID 135852425
(Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine
CID 6887514
1-(2-methoxyphenyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium
CID 6928637
2-ethoxy-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride
CID 136666054
2-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-6-ethoxyphenol
CID 135948689
(E)-1-naphthalen-1-yl-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
CID 6891657

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate?
The IUPAC name of 2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate (CID 3407708) is 2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate.
What is the SMILES notation for 2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate?
The canonical SMILES for 2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate is CCOc1cccc(C=NN2CC[NH+](Cc3cccc4ccccc34)CC2)c1[O-].
What is the InChIKey of 2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate?
The InChIKey is SSOGYPFQHBQAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-2-29-23-12-6-9-20(24(23)28)17-25-27-15-13-26(14-16-27)18-21-10-5-8-19-7-3-4-11-22(19)21/h3-12,17,28H,2,13-16,18H2,1H3.
What are the key properties of 2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate?
2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate has a molecular weight of 389.50 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate is sourced from PubChem (CID 3407708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).