1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C26H41N3O3 — CID 21064524

IUPAC1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1ccc(C(C)C)cc1)CC2
InChIInChI=1S/C26H41N3O3/c1-6-7-14-29-24(31)22(23(30)19(4)5)27-25(32)26(29)12-15-28(16-13-26)17-20-8-10-21(11-9-20)18(2)3/h8-11,18-19,22-23,30H,6-7,12-17H2,1-5H3,(H,27,32)
InChIKeyXTKGBIIDEOJOBH-UHFFFAOYSA-N
MW443.63 g/mol
LogP3.29
Rot. Bonds8

About 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 21064524) has the molecular formula C26H41N3O3 and a molecular weight of 443.63 g/mol. Its IUPAC name is 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID21064524
Molecular FormulaC26H41N3O3
Molecular Weight443.63 g/mol
Exact Mass443.31
IUPAC Name1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1ccc(C(C)C)cc1)CC2
InChIInChI=1S/C26H41N3O3/c1-6-7-14-29-24(31)22(23(30)19(4)5)27-25(32)26(29)12-15-28(16-13-26)17-20-8-10-21(11-9-20)18(2)3/h8-11,18-19,22-23,30H,6-7,12-17H2,1-5H3,(H,27,32)
InChIKeyXTKGBIIDEOJOBH-UHFFFAOYSA-N
XLogP3.29
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 21064524) is 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1ccc(C(C)C)cc1)CC2.
What is the InChIKey of 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is XTKGBIIDEOJOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O3/c1-6-7-14-29-24(31)22(23(30)19(4)5)27-25(32)26(29)12-15-28(16-13-26)17-20-8-10-21(11-9-20)18(2)3/h8-11,18-19,22-23,30H,6-7,12-17H2,1-5H3,(H,27,32).
What are the key properties of 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 443.63 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 21064524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).