2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione

C20H25NO3 — CID 52950677

IUPAC2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione
SMILESCN(C)c1ccc(C2CC(=O)C(C(=O)C3CCCC3)C(=O)C2)cc1
InChIInChI=1S/C20H25NO3/c1-21(2)16-9-7-13(8-10-16)15-11-17(22)19(18(23)12-15)20(24)14-5-3-4-6-14/h7-10,14-15,19H,3-6,11-12H2,1-2H3
InChIKeyOTPLGLFBPRIQQS-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.14
Rot. Bonds4

About 2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione

2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione (PubChem CID 52950677) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione
PubChem CID52950677
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione
SMILESCN(C)c1ccc(C2CC(=O)C(C(=O)C3CCCC3)C(=O)C2)cc1
InChIInChI=1S/C20H25NO3/c1-21(2)16-9-7-13(8-10-16)15-11-17(22)19(18(23)12-15)20(24)14-5-3-4-6-14/h7-10,14-15,19H,3-6,11-12H2,1-2H3
InChIKeyOTPLGLFBPRIQQS-UHFFFAOYSA-N
XLogP3.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione?
The IUPAC name of 2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione (CID 52950677) is 2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione is CN(C)c1ccc(C2CC(=O)C(C(=O)C3CCCC3)C(=O)C2)cc1.
What is the InChIKey of 2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione?
The InChIKey is OTPLGLFBPRIQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-21(2)16-9-7-13(8-10-16)15-11-17(22)19(18(23)12-15)20(24)14-5-3-4-6-14/h7-10,14-15,19H,3-6,11-12H2,1-2H3.
What are the key properties of 2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione?
2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione has a molecular weight of 327.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentanecarbonyl)-5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 52950677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).