5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid

C19H20N2O4 — CID 46933450

IUPAC5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid
SMILESO=C(/C=C/c1ccco1)Nc1ccc(N2CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C19H20N2O4/c22-18(9-7-15-5-4-12-25-15)20-14-6-8-17(16(13-14)19(23)24)21-10-2-1-3-11-21/h4-9,12-13H,1-3,10-11H2,(H,20,22)(H,23,24)/b9-7+
InChIKeyNZWUPYZWSCDIAB-VQHVLOKHSA-N
MW340.38 g/mol
LogP3.62
Rot. Bonds5

About 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid

5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid (PubChem CID 46933450) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid
PubChem CID46933450
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid
SMILESO=C(/C=C/c1ccco1)Nc1ccc(N2CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C19H20N2O4/c22-18(9-7-15-5-4-12-25-15)20-14-6-8-17(16(13-14)19(23)24)21-10-2-1-3-11-21/h4-9,12-13H,1-3,10-11H2,(H,20,22)(H,23,24)/b9-7+
InChIKeyNZWUPYZWSCDIAB-VQHVLOKHSA-N
XLogP3.62
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid?
The IUPAC name of 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid (CID 46933450) is 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid.
What is the SMILES notation for 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid?
The canonical SMILES for 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid is O=C(/C=C/c1ccco1)Nc1ccc(N2CCCCC2)c(C(=O)O)c1.
What is the InChIKey of 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid?
The InChIKey is NZWUPYZWSCDIAB-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-18(9-7-15-5-4-12-25-15)20-14-6-8-17(16(13-14)19(23)24)21-10-2-1-3-11-21/h4-9,12-13H,1-3,10-11H2,(H,20,22)(H,23,24)/b9-7+.
What are the key properties of 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid?
5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-piperidin-1-ylbenzoic acid is sourced from PubChem (CID 46933450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).