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

C25H29N3O3 — CID 83276815

IUPAC3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCC(C(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc(C)cc1)C2=O)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-3-21(20-7-5-4-6-8-20)22(29)27-15-13-25(14-16-27)23(30)28(24(31)26-25)17-19-11-9-18(2)10-12-19/h4-12,21H,3,13-17H2,1-2H3,(H,26,31)
InChIKeyFLCITHPEBBJRLZ-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.60
Rot. Bonds5

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

3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 83276815) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID83276815
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCC(C(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc(C)cc1)C2=O)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-3-21(20-7-5-4-6-8-20)22(29)27-15-13-25(14-16-27)23(30)28(24(31)26-25)17-19-11-9-18(2)10-12-19/h4-12,21H,3,13-17H2,1-2H3,(H,26,31)
InChIKeyFLCITHPEBBJRLZ-UHFFFAOYSA-N
XLogP3.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 83276815) is 3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCC(C(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc(C)cc1)C2=O)c1ccccc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is FLCITHPEBBJRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-21(20-7-5-4-6-8-20)22(29)27-15-13-25(14-16-27)23(30)28(24(31)26-25)17-19-11-9-18(2)10-12-19/h4-12,21H,3,13-17H2,1-2H3,(H,26,31).
What are the key properties of 3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 419.53 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 83276815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).