methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate

C21H28N3O5+ — CID 9058526

IUPACmethyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
SMILESCCOc1cc(/C=N\N2CC[NH+](C)CC2)ccc1OCc1ccc(C(=O)OC)o1
InChIInChI=1S/C21H27N3O5/c1-4-27-20-13-16(14-22-24-11-9-23(2)10-12-24)5-7-18(20)28-15-17-6-8-19(29-17)21(25)26-3/h5-8,13-14H,4,9-12,15H2,1-3H3/p+1/b22-14-
InChIKeyPDXFBZCKTDBIJY-HMAPJEAMSA-O
MW402.47 g/mol
LogP1.21
Rot. Bonds8

About methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate

methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 9058526) has the molecular formula C21H28N3O5+ and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
PubChem CID9058526
Molecular FormulaC21H28N3O5+
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Namemethyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
SMILESCCOc1cc(/C=N\N2CC[NH+](C)CC2)ccc1OCc1ccc(C(=O)OC)o1
InChIInChI=1S/C21H27N3O5/c1-4-27-20-13-16(14-22-24-11-9-23(2)10-12-24)5-7-18(20)28-15-17-6-8-19(29-17)21(25)26-3/h5-8,13-14H,4,9-12,15H2,1-3H3/p+1/b22-14-
InChIKeyPDXFBZCKTDBIJY-HMAPJEAMSA-O
XLogP1.21
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 9014367
methyl 5-[(2-ethoxy-4-methanehydrazonoylphenoxy)methyl]furan-2-carboxylate
CID 78678985
5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid
CID 3903911
methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 19660225
methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 17026335
methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 9028845
methyl 5-[[2-ethoxy-4-[(Z)-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 40834705
ethyl 5-[(2-ethoxy-4-formylphenoxy)methyl]furan-2-carboxylate
CID 28913579
methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate
CID 16553494
[2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 9058604
methyl 5-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 7654003
5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid
CID 6288190

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate (CID 9058526) is methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate is CCOc1cc(/C=N\N2CC[NH+](C)CC2)ccc1OCc1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate?
The InChIKey is PDXFBZCKTDBIJY-HMAPJEAMSA-O. The full InChI is InChI=1S/C21H27N3O5/c1-4-27-20-13-16(14-22-24-11-9-23(2)10-12-24)5-7-18(20)28-15-17-6-8-19(29-17)21(25)26-3/h5-8,13-14H,4,9-12,15H2,1-3H3/p+1/b22-14-.
What are the key properties of methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate?
methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 9058526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).