5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid

C12H18N2O3 — CID 63608514

IUPAC5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid
SMILESCC1CN(Cc2cc(C(=O)O)co2)CCN1C
InChIInChI=1S/C12H18N2O3/c1-9-6-14(4-3-13(9)2)7-11-5-10(8-17-11)12(15)16/h5,8-9H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyYMMKQNCLNWIJST-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.11
Rot. Bonds3

About 5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid

5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid (PubChem CID 63608514) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid
PubChem CID63608514
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid
SMILESCC1CN(Cc2cc(C(=O)O)co2)CCN1C
InChIInChI=1S/C12H18N2O3/c1-9-6-14(4-3-13(9)2)7-11-5-10(8-17-11)12(15)16/h5,8-9H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyYMMKQNCLNWIJST-UHFFFAOYSA-N
XLogP1.11
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid (CID 63608514) is 5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid is CC1CN(Cc2cc(C(=O)O)co2)CCN1C.
What is the InChIKey of 5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid?
The InChIKey is YMMKQNCLNWIJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9-6-14(4-3-13(9)2)7-11-5-10(8-17-11)12(15)16/h5,8-9H,3-4,6-7H2,1-2H3,(H,15,16).
What are the key properties of 5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid?
5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 63608514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).