(E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide

C19H23NO2 — CID 89201066

IUPAC(E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide
SMILESCC12CCC(CC1)C2(C)NC(=O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H23NO2/c1-18-12-10-15(11-13-18)19(18,2)20-17(22)16(21)9-8-14-6-4-3-5-7-14/h3-9,15H,10-13H2,1-2H3,(H,20,22)/b9-8+
InChIKeyITYADVDEUFJCFO-CMDGGOBGSA-N
MW297.40 g/mol
LogP3.35
Rot. Bonds4

About (E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide

(E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide (PubChem CID 89201066) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide.

Molecular Properties

Compound Name(E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide
PubChem CID89201066
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide
SMILESCC12CCC(CC1)C2(C)NC(=O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H23NO2/c1-18-12-10-15(11-13-18)19(18,2)20-17(22)16(21)9-8-14-6-4-3-5-7-14/h3-9,15H,10-13H2,1-2H3,(H,20,22)/b9-8+
InChIKeyITYADVDEUFJCFO-CMDGGOBGSA-N
XLogP3.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide?
The IUPAC name of (E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide (CID 89201066) is (E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide.
What is the SMILES notation for (E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide?
The canonical SMILES for (E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide is CC12CCC(CC1)C2(C)NC(=O)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide?
The InChIKey is ITYADVDEUFJCFO-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H23NO2/c1-18-12-10-15(11-13-18)19(18,2)20-17(22)16(21)9-8-14-6-4-3-5-7-14/h3-9,15H,10-13H2,1-2H3,(H,20,22)/b9-8+.
What are the key properties of (E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide?
(E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide has a molecular weight of 297.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-2-oxo-4-phenylbut-3-enamide is sourced from PubChem (CID 89201066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).