3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C27H35N3O3 — CID 23109484

IUPAC3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(CCOCc1ccccc1)CC2
InChIInChI=1S/C27H35N3O3/c1-2-3-16-30-26(32)29(21-23-10-6-4-7-11-23)25(31)27(30)14-17-28(18-15-27)19-20-33-22-24-12-8-5-9-13-24/h4-13H,2-3,14-22H2,1H3
InChIKeyFLQTUNBRCOKWMK-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.30
Rot. Bonds10

About 3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 23109484) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID23109484
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(CCOCc1ccccc1)CC2
InChIInChI=1S/C27H35N3O3/c1-2-3-16-30-26(32)29(21-23-10-6-4-7-11-23)25(31)27(30)14-17-28(18-15-27)19-20-33-22-24-12-8-5-9-13-24/h4-13H,2-3,14-22H2,1H3
InChIKeyFLQTUNBRCOKWMK-UHFFFAOYSA-N
XLogP4.30
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 23109484) is 3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(CCOCc1ccccc1)CC2.
What is the InChIKey of 3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is FLQTUNBRCOKWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-2-3-16-30-26(32)29(21-23-10-6-4-7-11-23)25(31)27(30)14-17-28(18-15-27)19-20-33-22-24-12-8-5-9-13-24/h4-13H,2-3,14-22H2,1H3.
What are the key properties of 3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 449.60 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 23109484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).