2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol

C14H22N3O2+ — CID 135852425

IUPAC2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
SMILESCCOc1cccc(/C=N/N2CC[NH+](C)CC2)c1O
InChIInChI=1S/C14H21N3O2/c1-3-19-13-6-4-5-12(14(13)18)11-15-17-9-7-16(2)8-10-17/h4-6,11,18H,3,7-10H2,1-2H3/p+1/b15-11+
InChIKeyDGEWZNZNLVKWBJ-RVDMUPIBSA-O
MW264.35 g/mol
LogP-0.04
Rot. Bonds4

About 2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol

2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol (PubChem CID 135852425) has the molecular formula C14H22N3O2+ and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
PubChem CID135852425
Molecular FormulaC14H22N3O2+
Molecular Weight264.35 g/mol
Exact Mass264.17
IUPAC Name2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
SMILESCCOc1cccc(/C=N/N2CC[NH+](C)CC2)c1O
InChIInChI=1S/C14H21N3O2/c1-3-19-13-6-4-5-12(14(13)18)11-15-17-9-7-16(2)8-10-17/h4-6,11,18H,3,7-10H2,1-2H3/p+1/b15-11+
InChIKeyDGEWZNZNLVKWBJ-RVDMUPIBSA-O
XLogP-0.04
TPSA49.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
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

2-ethoxy-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride
CID 136666054
2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol
CID 135821474
2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol
CID 2868303
2-ethoxy-6-[(Z)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
CID 135928779
2-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-6-ethoxyphenol
CID 135948689
2-ethoxy-6-[2-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135487695
2-ethoxy-6-(phenyliminomethyl)phenol
CID 135657442
N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine
CID 2139353
2-ethoxy-6-[(E)-2-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenol
CID 139177834
2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate
CID 5201228
2-ethoxy-6-[(4-iodophenyl)iminomethyl]phenol
CID 135595177
2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate
CID 3407708

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol?
The IUPAC name of 2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol (CID 135852425) is 2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol?
The canonical SMILES for 2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol is CCOc1cccc(/C=N/N2CC[NH+](C)CC2)c1O.
What is the InChIKey of 2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol?
The InChIKey is DGEWZNZNLVKWBJ-RVDMUPIBSA-O. The full InChI is InChI=1S/C14H21N3O2/c1-3-19-13-6-4-5-12(14(13)18)11-15-17-9-7-16(2)8-10-17/h4-6,11,18H,3,7-10H2,1-2H3/p+1/b15-11+.
What are the key properties of 2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol?
2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol has a molecular weight of 264.35 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol is sourced from PubChem (CID 135852425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).