5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione

C19H23NO3 — CID 6063866

IUPAC5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)/C=C/NCCc2ccccc2)C(=O)C1
InChIInChI=1S/C19H23NO3/c1-19(2)12-16(22)18(17(23)13-19)15(21)9-11-20-10-8-14-6-4-3-5-7-14/h3-7,9,11,18,20H,8,10,12-13H2,1-2H3/b11-9+
InChIKeyRFMBAZVOLOQNBX-PKNBQFBNSA-N
MW313.40 g/mol
LogP2.48
Rot. Bonds6

About 5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione

5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione (PubChem CID 6063866) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione
PubChem CID6063866
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)/C=C/NCCc2ccccc2)C(=O)C1
InChIInChI=1S/C19H23NO3/c1-19(2)12-16(22)18(17(23)13-19)15(21)9-11-20-10-8-14-6-4-3-5-7-14/h3-7,9,11,18,20H,8,10,12-13H2,1-2H3/b11-9+
InChIKeyRFMBAZVOLOQNBX-PKNBQFBNSA-N
XLogP2.48
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione (CID 6063866) is 5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione is CC1(C)CC(=O)C(C(=O)/C=C/NCCc2ccccc2)C(=O)C1.
What is the InChIKey of 5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione?
The InChIKey is RFMBAZVOLOQNBX-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H23NO3/c1-19(2)12-16(22)18(17(23)13-19)15(21)9-11-20-10-8-14-6-4-3-5-7-14/h3-7,9,11,18,20H,8,10,12-13H2,1-2H3/b11-9+.
What are the key properties of 5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione?
5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione has a molecular weight of 313.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(E)-3-(2-phenylethylamino)prop-2-enoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 6063866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).