3-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C16H21N3O2 — CID 114334567

IUPAC3-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCNC2)C(=O)N1CCCCc1ccccc1
InChIInChI=1S/C16H21N3O2/c20-14-16(9-10-17-12-16)18-15(21)19(14)11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,17H,4-5,8-12H2,(H,18,21)
InChIKeyHUWWFBGRRJYBSA-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.29
Rot. Bonds5

About 3-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

3-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 114334567) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID114334567
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCNC2)C(=O)N1CCCCc1ccccc1
InChIInChI=1S/C16H21N3O2/c20-14-16(9-10-17-12-16)18-15(21)19(14)11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,17H,4-5,8-12H2,(H,18,21)
InChIKeyHUWWFBGRRJYBSA-UHFFFAOYSA-N
XLogP1.29
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 114334567) is 3-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCNC2)C(=O)N1CCCCc1ccccc1.
What is the InChIKey of 3-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is HUWWFBGRRJYBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-14-16(9-10-17-12-16)18-15(21)19(14)11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,17H,4-5,8-12H2,(H,18,21).
What are the key properties of 3-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
3-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 287.36 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylbutyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 114334567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).