3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid

C15H18N2O3 — CID 174676765

IUPAC3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid
SMILESO=C(O)CCc1cc2cc(N3CCNCC3)ccc2o1
InChIInChI=1S/C15H18N2O3/c18-15(19)4-2-13-10-11-9-12(1-3-14(11)20-13)17-7-5-16-6-8-17/h1,3,9-10,16H,2,4-8H2,(H,18,19)
InChIKeyKLBIQPKVZZAQJO-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.86
Rot. Bonds4

About 3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid

3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid (PubChem CID 174676765) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid
PubChem CID174676765
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid
SMILESO=C(O)CCc1cc2cc(N3CCNCC3)ccc2o1
InChIInChI=1S/C15H18N2O3/c18-15(19)4-2-13-10-11-9-12(1-3-14(11)20-13)17-7-5-16-6-8-17/h1,3,9-10,16H,2,4-8H2,(H,18,19)
InChIKeyKLBIQPKVZZAQJO-UHFFFAOYSA-N
XLogP1.86
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid?
The IUPAC name of 3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid (CID 174676765) is 3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid?
The canonical SMILES for 3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid is O=C(O)CCc1cc2cc(N3CCNCC3)ccc2o1.
What is the InChIKey of 3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid?
The InChIKey is KLBIQPKVZZAQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-15(19)4-2-13-10-11-9-12(1-3-14(11)20-13)17-7-5-16-6-8-17/h1,3,9-10,16H,2,4-8H2,(H,18,19).
What are the key properties of 3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid?
3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-piperazin-1-yl-1-benzofuran-2-yl)propanoic acid is sourced from PubChem (CID 174676765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).