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

C17H20N2O4 — CID 42223850

IUPAC5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate
SMILESCOc1ccccc1N1CC[NH+](Cc2ccc(C(=O)[O-])o2)CC1
InChIInChI=1S/C17H20N2O4/c1-22-15-5-3-2-4-14(15)19-10-8-18(9-11-19)12-13-6-7-16(23-13)17(20)21/h2-7H,8-12H2,1H3,(H,20,21)
InChIKeyMRXPPHUZEZEHAG-UHFFFAOYSA-N
MW316.36 g/mol
LogP-0.44
Rot. Bonds5

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

5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate (PubChem CID 42223850) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Name5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate
PubChem CID42223850
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate
SMILESCOc1ccccc1N1CC[NH+](Cc2ccc(C(=O)[O-])o2)CC1
InChIInChI=1S/C17H20N2O4/c1-22-15-5-3-2-4-14(15)19-10-8-18(9-11-19)12-13-6-7-16(23-13)17(20)21/h2-7H,8-12H2,1H3,(H,20,21)
InChIKeyMRXPPHUZEZEHAG-UHFFFAOYSA-N
XLogP-0.44
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42234290
1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6982995
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
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8687208
N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline
CID 7440843
1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium
CID 6940058
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate (CID 42223850) is 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate is COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)[O-])o2)CC1.
What is the InChIKey of 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate?
The InChIKey is MRXPPHUZEZEHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-22-15-5-3-2-4-14(15)19-10-8-18(9-11-19)12-13-6-7-16(23-13)17(20)21/h2-7H,8-12H2,1H3,(H,20,21).
What are the key properties of 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate?
5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate has a molecular weight of 316.36 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 42223850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).