[2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate

C18H22N3O4+ — CID 9058604

IUPAC[2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=N\N2CC[NH+](C)CC2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C18H21N3O4/c1-20-7-9-21(10-8-20)19-13-14-5-6-15(17(12-14)23-2)25-18(22)16-4-3-11-24-16/h3-6,11-13H,7-10H2,1-2H3/p+1/b19-13-
InChIKeyGXSXRNFMYUVTJD-UYRXBGFRSA-O
MW344.39 g/mol
LogP0.67
Rot. Bonds5

About [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate

[2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate (PubChem CID 9058604) has the molecular formula C18H22N3O4+ and a molecular weight of 344.39 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate
PubChem CID9058604
Molecular FormulaC18H22N3O4+
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name[2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=N\N2CC[NH+](C)CC2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C18H21N3O4/c1-20-7-9-21(10-8-20)19-13-14-5-6-15(17(12-14)23-2)25-18(22)16-4-3-11-24-16/h3-6,11-13H,7-10H2,1-2H3/p+1/b19-13-
InChIKeyGXSXRNFMYUVTJD-UYRXBGFRSA-O
XLogP0.67
TPSA68.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate
CID 23822868
[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 23934391
[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] furan-2-carboxylate
CID 23789735
[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]-2-methoxyphenyl] furan-2-carboxylate
CID 9024509
4-[(2Z)-2-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 9013237
[4-[(Z)-[(4-chlorophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 6012104
[2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6910011
[4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5340684
2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
CID 135852429
[4-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1035543
[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 126152743
[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5151855

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate (CID 9058604) is [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate is COc1cc(/C=N\N2CC[NH+](C)CC2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate?
The InChIKey is GXSXRNFMYUVTJD-UYRXBGFRSA-O. The full InChI is InChI=1S/C18H21N3O4/c1-20-7-9-21(10-8-20)19-13-14-5-6-15(17(12-14)23-2)25-18(22)16-4-3-11-24-16/h3-6,11-13H,7-10H2,1-2H3/p+1/b19-13-.
What are the key properties of [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate?
[2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 9058604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).