4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate

C18H22N2O4 — CID 42234290

IUPAC4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
SMILESCOc1ccccc1N1CC[NH+](Cc2cc(C(=O)[O-])oc2C)CC1
InChIInChI=1S/C18H22N2O4/c1-13-14(11-17(24-13)18(21)22)12-19-7-9-20(10-8-19)15-5-3-4-6-16(15)23-2/h3-6,11H,7-10,12H2,1-2H3,(H,21,22)
InChIKeyXEBVXHDEMMVWFX-UHFFFAOYSA-N
MW330.38 g/mol
LogP-0.13
Rot. Bonds5

About 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate

4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate (PubChem CID 42234290) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
PubChem CID42234290
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
SMILESCOc1ccccc1N1CC[NH+](Cc2cc(C(=O)[O-])oc2C)CC1
InChIInChI=1S/C18H22N2O4/c1-13-14(11-17(24-13)18(21)22)12-19-7-9-20(10-8-19)15-5-3-4-6-16(15)23-2/h3-6,11H,7-10,12H2,1-2H3,(H,21,22)
InChIKeyXEBVXHDEMMVWFX-UHFFFAOYSA-N
XLogP-0.13
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-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-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42185100
5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 42223850
2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42185128
methyl 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8686947
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate
CID 42182061
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8687208
1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6982995
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate?
The IUPAC name of 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate (CID 42234290) is 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate.
What is the SMILES notation for 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate?
The canonical SMILES for 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate is COc1ccccc1N1CC[NH+](Cc2cc(C(=O)[O-])oc2C)CC1.
What is the InChIKey of 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate?
The InChIKey is XEBVXHDEMMVWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13-14(11-17(24-13)18(21)22)12-19-7-9-20(10-8-19)15-5-3-4-6-16(15)23-2/h3-6,11H,7-10,12H2,1-2H3,(H,21,22).
What are the key properties of 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate?
4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate has a molecular weight of 330.38 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate is sourced from PubChem (CID 42234290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).