(3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide

C18H21NO3 — CID 101108133

IUPAC(3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide
SMILESC=CCN(C)C(=O)C1CCC/C(=C\C=C\c2ccco2)C1=O
InChIInChI=1S/C18H21NO3/c1-3-12-19(2)18(21)16-11-5-8-14(17(16)20)7-4-9-15-10-6-13-22-15/h3-4,6-7,9-10,13,16H,1,5,8,11-12H2,2H3/b9-4+,14-7+
InChIKeyPWAWUCFCFVAWPM-DOMFBNNHSA-N
MW299.37 g/mol
LogP3.23
Rot. Bonds5

About (3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide

(3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide (PubChem CID 101108133) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide
PubChem CID101108133
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide
SMILESC=CCN(C)C(=O)C1CCC/C(=C\C=C\c2ccco2)C1=O
InChIInChI=1S/C18H21NO3/c1-3-12-19(2)18(21)16-11-5-8-14(17(16)20)7-4-9-15-10-6-13-22-15/h3-4,6-7,9-10,13,16H,1,5,8,11-12H2,2H3/b9-4+,14-7+
InChIKeyPWAWUCFCFVAWPM-DOMFBNNHSA-N
XLogP3.23
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide?
The IUPAC name of (3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide (CID 101108133) is (3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide.
What is the SMILES notation for (3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide?
The canonical SMILES for (3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide is C=CCN(C)C(=O)C1CCC/C(=C\C=C\c2ccco2)C1=O.
What is the InChIKey of (3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide?
The InChIKey is PWAWUCFCFVAWPM-DOMFBNNHSA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-12-19(2)18(21)16-11-5-8-14(17(16)20)7-4-9-15-10-6-13-22-15/h3-4,6-7,9-10,13,16H,1,5,8,11-12H2,2H3/b9-4+,14-7+.
What are the key properties of (3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide?
(3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide is sourced from PubChem (CID 101108133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).