3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C23H24ClN3O4 — CID 42109483

IUPAC3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C23H24ClN3O4/c1-2-31-19-9-5-17(6-10-19)20(28)26-13-11-23(12-14-26)21(29)27(22(30)25-23)15-16-3-7-18(24)8-4-16/h3-10H,2,11-15H2,1H3,(H,25,30)
InChIKeyOTESKKDYVNQMPN-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.47
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 42109483) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID42109483
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C23H24ClN3O4/c1-2-31-19-9-5-17(6-10-19)20(28)26-13-11-23(12-14-26)21(29)27(22(30)25-23)15-16-3-7-18(24)8-4-16/h3-10H,2,11-15H2,1H3,(H,25,30)
InChIKeyOTESKKDYVNQMPN-UHFFFAOYSA-N
XLogP3.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-benzoyl-3-[(4-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278820
3-benzyl-8-(4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16812524
8-[2-(4-chlorophenyl)acetyl]-3-[(4-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278745
3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278772
8-benzoyl-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278819
3-[(4-fluorophenyl)methyl]-8-(4-methoxy-2-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276942
3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83277512
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83275372
7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 87053911
3-benzyl-8-(4-methoxy-2-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276943
8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276840

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 42109483) is 3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccc(Cl)cc2)C3=O)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is OTESKKDYVNQMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-2-31-19-9-5-17(6-10-19)20(28)26-13-11-23(12-14-26)21(29)27(22(30)25-23)15-16-3-7-18(24)8-4-16/h3-10H,2,11-15H2,1H3,(H,25,30).
What are the key properties of 3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 441.92 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 42109483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).