2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid

C15H18N2O3 — CID 62273770

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
SMILESCN1CCN(Cc2oc3ccccc3c2C(=O)O)CC1
InChIInChI=1S/C15H18N2O3/c1-16-6-8-17(9-7-16)10-13-14(15(18)19)11-4-2-3-5-12(11)20-13/h2-5H,6-10H2,1H3,(H,18,19)
InChIKeyRDISSPOZHSAOIV-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.88
Rot. Bonds3

About 2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid

2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 62273770) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID62273770
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
SMILESCN1CCN(Cc2oc3ccccc3c2C(=O)O)CC1
InChIInChI=1S/C15H18N2O3/c1-16-6-8-17(9-7-16)10-13-14(15(18)19)11-4-2-3-5-12(11)20-13/h2-5H,6-10H2,1H3,(H,18,19)
InChIKeyRDISSPOZHSAOIV-UHFFFAOYSA-N
XLogP1.88
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid (CID 62273770) is 2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid is CN1CCN(Cc2oc3ccccc3c2C(=O)O)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is RDISSPOZHSAOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-16-6-8-17(9-7-16)10-13-14(15(18)19)11-4-2-3-5-12(11)20-13/h2-5H,6-10H2,1H3,(H,18,19).
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 62273770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).