5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione

C17H22N2O3 — CID 6945528

IUPAC5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione
SMILESO=C1CC(c2ccco2)CC(=O)C1/C=N/CC1CCNCC1
InChIInChI=1S/C17H22N2O3/c20-15-8-13(17-2-1-7-22-17)9-16(21)14(15)11-19-10-12-3-5-18-6-4-12/h1-2,7,11-14,18H,3-6,8-10H2/b19-11+
InChIKeySVUFWOGNNXJJNY-YBFXNURJSA-N
MW302.37 g/mol
LogP1.98
Rot. Bonds4

About 5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione

5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione (PubChem CID 6945528) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione
PubChem CID6945528
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione
SMILESO=C1CC(c2ccco2)CC(=O)C1/C=N/CC1CCNCC1
InChIInChI=1S/C17H22N2O3/c20-15-8-13(17-2-1-7-22-17)9-16(21)14(15)11-19-10-12-3-5-18-6-4-12/h1-2,7,11-14,18H,3-6,8-10H2/b19-11+
InChIKeySVUFWOGNNXJJNY-YBFXNURJSA-N
XLogP1.98
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione (CID 6945528) is 5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione is O=C1CC(c2ccco2)CC(=O)C1/C=N/CC1CCNCC1.
What is the InChIKey of 5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione?
The InChIKey is SVUFWOGNNXJJNY-YBFXNURJSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-15-8-13(17-2-1-7-22-17)9-16(21)14(15)11-19-10-12-3-5-18-6-4-12/h1-2,7,11-14,18H,3-6,8-10H2/b19-11+.
What are the key properties of 5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione?
5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione has a molecular weight of 302.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2-(piperidin-4-ylmethyliminomethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 6945528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).