8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one

C26H40N4O — CID 135960747

IUPAC8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCC(C)(C)CCN1C(=O)N/C(=N\C2CCCCC2)C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C26H40N4O/c1-25(2,3)14-19-30-24(31)28-23(27-22-12-8-5-9-13-22)26(30)15-17-29(18-16-26)20-21-10-6-4-7-11-21/h4,6-7,10-11,22H,5,8-9,12-20H2,1-3H3,(H,27,28,31)
InChIKeyHNYSIWRIRKAQPU-UHFFFAOYSA-N
MW424.63 g/mol
LogP5.21
Rot. Bonds5

About 8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one

8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 135960747) has the molecular formula C26H40N4O and a molecular weight of 424.63 g/mol. Its IUPAC name is 8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID135960747
Molecular FormulaC26H40N4O
Molecular Weight424.63 g/mol
Exact Mass424.32
IUPAC Name8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCC(C)(C)CCN1C(=O)N/C(=N\C2CCCCC2)C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C26H40N4O/c1-25(2,3)14-19-30-24(31)28-23(27-22-12-8-5-9-13-22)26(30)15-17-29(18-16-26)20-21-10-6-4-7-11-21/h4,6-7,10-11,22H,5,8-9,12-20H2,1-3H3,(H,27,28,31)
InChIKeyHNYSIWRIRKAQPU-UHFFFAOYSA-N
XLogP5.21
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 135960747) is 8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one is CC(C)(C)CCN1C(=O)N/C(=N\C2CCCCC2)C12CCN(Cc1ccccc1)CC2.
What is the InChIKey of 8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is HNYSIWRIRKAQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O/c1-25(2,3)14-19-30-24(31)28-23(27-22-12-8-5-9-13-22)26(30)15-17-29(18-16-26)20-21-10-6-4-7-11-21/h4,6-7,10-11,22H,5,8-9,12-20H2,1-3H3,(H,27,28,31).
What are the key properties of 8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one?
8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 424.63 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-4-cyclohexylimino-1-(3,3-dimethylbutyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 135960747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).