methyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate

C13H20N2O3 — CID 64980769

IUPACmethyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CC(C)NCC2C)o1
InChIInChI=1S/C13H20N2O3/c1-9-7-15(10(2)6-14-9)8-11-4-5-12(18-11)13(16)17-3/h4-5,9-10,14H,6-8H2,1-3H3
InChIKeyBDBIDVMCBAZVEK-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.25
Rot. Bonds3

About methyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate

methyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate (PubChem CID 64980769) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate
PubChem CID64980769
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CC(C)NCC2C)o1
InChIInChI=1S/C13H20N2O3/c1-9-7-15(10(2)6-14-9)8-11-4-5-12(18-11)13(16)17-3/h4-5,9-10,14H,6-8H2,1-3H3
InChIKeyBDBIDVMCBAZVEK-UHFFFAOYSA-N
XLogP1.25
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate (CID 64980769) is methyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2CC(C)NCC2C)o1.
What is the InChIKey of methyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate?
The InChIKey is BDBIDVMCBAZVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9-7-15(10(2)6-14-9)8-11-4-5-12(18-11)13(16)17-3/h4-5,9-10,14H,6-8H2,1-3H3.
What are the key properties of methyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate?
methyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 64980769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).