2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide

C13H20N4O3 — CID 77012766

IUPAC2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide
SMILESCCC(C(N)=NO)N1CCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C13H20N4O3/c1-2-11(12(14)15-19)16-4-6-17(7-5-16)13(18)10-3-8-20-9-10/h3,8-9,11,19H,2,4-7H2,1H3,(H2,14,15)
InChIKeyDBDPQEXLXVQQCR-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.56
Rot. Bonds4

About 2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide

2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide (PubChem CID 77012766) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide
PubChem CID77012766
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide
SMILESCCC(C(N)=NO)N1CCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C13H20N4O3/c1-2-11(12(14)15-19)16-4-6-17(7-5-16)13(18)10-3-8-20-9-10/h3,8-9,11,19H,2,4-7H2,1H3,(H2,14,15)
InChIKeyDBDPQEXLXVQQCR-UHFFFAOYSA-N
XLogP0.56
TPSA95.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide?
The IUPAC name of 2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide (CID 77012766) is 2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide?
The canonical SMILES for 2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide is CCC(C(N)=NO)N1CCN(C(=O)c2ccoc2)CC1.
What is the InChIKey of 2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide?
The InChIKey is DBDPQEXLXVQQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-2-11(12(14)15-19)16-4-6-17(7-5-16)13(18)10-3-8-20-9-10/h3,8-9,11,19H,2,4-7H2,1H3,(H2,14,15).
What are the key properties of 2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide?
2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide has a molecular weight of 280.33 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-3-carbonyl)piperazin-1-yl]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77012766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).