methyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate

C19H25ClN2O3+2 — CID 9258238

IUPACmethyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(C[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)oc1C
InChIInChI=1S/C19H23ClN2O3/c1-14-18(19(23)24-2)11-17(25-14)13-22-8-6-21(7-9-22)12-15-4-3-5-16(20)10-15/h3-5,10-11H,6-9,12-13H2,1-2H3/p+2
InChIKeyBHBSAGWVFSLYGL-UHFFFAOYSA-P
MW364.87 g/mol
LogP0.51
Rot. Bonds5

About methyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate (PubChem CID 9258238) has the molecular formula C19H25ClN2O3+2 and a molecular weight of 364.87 g/mol. Its IUPAC name is methyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate
PubChem CID9258238
Molecular FormulaC19H25ClN2O3+2
Molecular Weight364.87 g/mol
Exact Mass364.15
IUPAC Namemethyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(C[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)oc1C
InChIInChI=1S/C19H23ClN2O3/c1-14-18(19(23)24-2)11-17(25-14)13-22-8-6-21(7-9-22)12-15-4-3-5-16(20)10-15/h3-5,10-11H,6-9,12-13H2,1-2H3/p+2
InChIKeyBHBSAGWVFSLYGL-UHFFFAOYSA-P
XLogP0.51
TPSA48.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate with MolForge

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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-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8587059
methyl 5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9389658
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9258599
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9336688
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219136
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258359
methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 2481052
methyl 5-[[(3-methoxyphenyl)methylamino]methyl]-2-methylfuran-3-carboxylate
CID 60649742
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide
CID 9258784
methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107631953

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate (CID 9258238) is methyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(C[NH+]2CC[NH+](Cc3cccc(Cl)c3)CC2)oc1C.
What is the InChIKey of methyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is BHBSAGWVFSLYGL-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H23ClN2O3/c1-14-18(19(23)24-2)11-17(25-14)13-22-8-6-21(7-9-22)12-15-4-3-5-16(20)10-15/h3-5,10-11H,6-9,12-13H2,1-2H3/p+2.
What are the key properties of methyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 364.87 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 9258238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).