ethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate

C23H27N2O4+ — CID 8592143

IUPACethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1C[NH+]1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H26N2O4/c1-3-28-23(26)22-20(19-9-4-5-10-21(19)29-22)16-24-11-13-25(14-12-24)17-7-6-8-18(15-17)27-2/h4-10,15H,3,11-14,16H2,1-2H3/p+1
InChIKeyWPJBDHMIPOVDRM-UHFFFAOYSA-O
MW395.48 g/mol
LogP2.52
Rot. Bonds6

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

ethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate (PubChem CID 8592143) has the molecular formula C23H27N2O4+ and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate
PubChem CID8592143
Molecular FormulaC23H27N2O4+
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Nameethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1C[NH+]1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H26N2O4/c1-3-28-23(26)22-20(19-9-4-5-10-21(19)29-22)16-24-11-13-25(14-12-24)17-7-6-8-18(15-17)27-2/h4-10,15H,3,11-14,16H2,1-2H3/p+1
InChIKeyWPJBDHMIPOVDRM-UHFFFAOYSA-O
XLogP2.52
TPSA56.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573803
ethyl 3-[(3,5-dimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560186
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 86969739
(3-methoxyphenyl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18098570
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024
ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 8542010
[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7961172
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9077159
1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride
CID 3075643
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
N-[2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-2-methylbenzamide
CID 20925865

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate (CID 8592143) is ethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1C[NH+]1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of ethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is WPJBDHMIPOVDRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N2O4/c1-3-28-23(26)22-20(19-9-4-5-10-21(19)29-22)16-24-11-13-25(14-12-24)17-7-6-8-18(15-17)27-2/h4-10,15H,3,11-14,16H2,1-2H3/p+1.
What are the key properties of ethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8592143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).