9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one

C25H39N3O — CID 23109367

IUPAC9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one
SMILESCCCCN1C(=O)N(C2CCCCC2)CCC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C25H39N3O/c1-2-3-17-28-24(29)27(23-12-8-5-9-13-23)20-16-25(28)14-18-26(19-15-25)21-22-10-6-4-7-11-22/h4,6-7,10-11,23H,2-3,5,8-9,12-21H2,1H3
InChIKeyBRJTUXJCVAZKJV-UHFFFAOYSA-N
MW397.61 g/mol
LogP5.28
Rot. Bonds6

About 9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one

9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one (PubChem CID 23109367) has the molecular formula C25H39N3O and a molecular weight of 397.61 g/mol. Its IUPAC name is 9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one
PubChem CID23109367
Molecular FormulaC25H39N3O
Molecular Weight397.61 g/mol
Exact Mass397.31
IUPAC Name9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one
SMILESCCCCN1C(=O)N(C2CCCCC2)CCC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C25H39N3O/c1-2-3-17-28-24(29)27(23-12-8-5-9-13-23)20-16-25(28)14-18-26(19-15-25)21-22-10-6-4-7-11-22/h4,6-7,10-11,23H,2-3,5,8-9,12-21H2,1H3
InChIKeyBRJTUXJCVAZKJV-UHFFFAOYSA-N
XLogP5.28
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one (CID 23109367) is 9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one is CCCCN1C(=O)N(C2CCCCC2)CCC12CCN(Cc1ccccc1)CC2.
What is the InChIKey of 9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is BRJTUXJCVAZKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O/c1-2-3-17-28-24(29)27(23-12-8-5-9-13-23)20-16-25(28)14-18-26(19-15-25)21-22-10-6-4-7-11-22/h4,6-7,10-11,23H,2-3,5,8-9,12-21H2,1H3.
What are the key properties of 9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one?
9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 397.61 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-butyl-3-cyclohexyl-1,3,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 23109367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).