methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate

C19H25N2O4+ — CID 8587059

IUPACmethyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)oc1C
InChIInChI=1S/C19H24N2O4/c1-14-18(19(22)24-3)12-17(25-14)13-20-8-10-21(11-9-20)15-4-6-16(23-2)7-5-15/h4-7,12H,8-11,13H2,1-3H3/p+1
InChIKeyHBPOUCLKSNFFOI-UHFFFAOYSA-O
MW345.42 g/mol
LogP1.29
Rot. Bonds5

About methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate (PubChem CID 8587059) has the molecular formula C19H25N2O4+ and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
PubChem CID8587059
Molecular FormulaC19H25N2O4+
Molecular Weight345.42 g/mol
Exact Mass345.18
IUPAC Namemethyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)oc1C
InChIInChI=1S/C19H24N2O4/c1-14-18(19(22)24-3)12-17(25-14)13-20-8-10-21(11-9-20)15-4-6-16(23-2)7-5-15/h4-7,12H,8-11,13H2,1-3H3/p+1
InChIKeyHBPOUCLKSNFFOI-UHFFFAOYSA-O
XLogP1.29
TPSA56.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8686947
methyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9258238
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7106994
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 7178224
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178463
methyl 5-[[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 55612456
ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate
CID 8587066
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol
CID 7081647
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6944369
methyl 5-[(4-methoxycarbonylphenoxy)methyl]-2-methylfuran-3-carboxylate
CID 9019518
6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate
CID 44665826
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587029

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate (CID 8587059) is methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)oc1C.
What is the InChIKey of methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is HBPOUCLKSNFFOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N2O4/c1-14-18(19(22)24-3)12-17(25-14)13-20-8-10-21(11-9-20)15-4-6-16(23-2)7-5-15/h4-7,12H,8-11,13H2,1-3H3/p+1.
What are the key properties of methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 8587059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).