methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate

C21H30N2O5+2 — CID 8719685

IUPACmethyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C[NH+]2CC[NH+](Cc3cc(OC)c(OC)cc3C)CC2)o1
InChIInChI=1S/C21H28N2O5/c1-15-11-19(25-2)20(26-3)12-16(15)13-22-7-9-23(10-8-22)14-17-5-6-18(28-17)21(24)27-4/h5-6,11-12H,7-10,13-14H2,1-4H3/p+2
InChIKeyJEMMKXSPRQYUGH-UHFFFAOYSA-P
MW390.48 g/mol
LogP-0.12
Rot. Bonds7

About methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate (PubChem CID 8719685) has the molecular formula C21H30N2O5+2 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate
PubChem CID8719685
Molecular FormulaC21H30N2O5+2
Molecular Weight390.48 g/mol
Exact Mass390.21
IUPAC Namemethyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C[NH+]2CC[NH+](Cc3cc(OC)c(OC)cc3C)CC2)o1
InChIInChI=1S/C21H28N2O5/c1-15-11-19(25-2)20(26-3)12-16(15)13-22-7-9-23(10-8-22)14-17-5-6-18(28-17)21(24)27-4/h5-6,11-12H,7-10,13-14H2,1-4H3/p+2
InChIKeyJEMMKXSPRQYUGH-UHFFFAOYSA-P
XLogP-0.12
TPSA66.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-(morpholin-4-ium-4-ylmethyl)furan-2-carboxylate
CID 5077998
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 8719470
methyl 5-[(2-methoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 4193916
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione
CID 9284883
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8829131
N-[(1S)-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8829722
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 8719741
methyl 5-[(2,6-dimethoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 7695683
5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate
CID 3915419
methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 9257836
(2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 8719677
methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 8749181

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate (CID 8719685) is methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(C[NH+]2CC[NH+](Cc3cc(OC)c(OC)cc3C)CC2)o1.
What is the InChIKey of methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate?
The InChIKey is JEMMKXSPRQYUGH-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H28N2O5/c1-15-11-19(25-2)20(26-3)12-16(15)13-22-7-9-23(10-8-22)14-17-5-6-18(28-17)21(24)27-4/h5-6,11-12H,7-10,13-14H2,1-4H3/p+2.
What are the key properties of methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate has a molecular weight of 390.48 g/mol, XLogP of -0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 8719685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).