3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione

C21H28N2O4 — CID 2527740

IUPAC3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
SMILESCCOc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCCCC2)C1=O
InChIInChI=1S/C21H28N2O4/c1-3-27-18-10-9-16(15(2)24)13-17(18)14-23-19(25)21(22-20(23)26)11-7-5-4-6-8-12-21/h9-10,13H,3-8,11-12,14H2,1-2H3,(H,22,26)
InChIKeyRPPKJHAAFXVMHH-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.82
Rot. Bonds5

About 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione

3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione (PubChem CID 2527740) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione.

Molecular Properties

Compound Name3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
PubChem CID2527740
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
SMILESCCOc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCCCC2)C1=O
InChIInChI=1S/C21H28N2O4/c1-3-27-18-10-9-16(15(2)24)13-17(18)14-23-19(25)21(22-20(23)26)11-7-5-4-6-8-12-21/h9-10,13H,3-8,11-12,14H2,1-2H3,(H,22,26)
InChIKeyRPPKJHAAFXVMHH-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-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 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione (CID 2527740) is 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione.
What is the SMILES notation for 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The canonical SMILES for 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione is CCOc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCCCC2)C1=O.
What is the InChIKey of 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The InChIKey is RPPKJHAAFXVMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-27-18-10-9-16(15(2)24)13-17(18)14-23-19(25)21(22-20(23)26)11-7-5-4-6-8-12-21/h9-10,13H,3-8,11-12,14H2,1-2H3,(H,22,26).
What are the key properties of 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione has a molecular weight of 372.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione is sourced from PubChem (CID 2527740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).