1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride

C11H23Cl2N3O — CID 23109434

IUPAC1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride
SMILESCCCCN1NC(=O)CC12CCNCC2.Cl.Cl
InChIInChI=1S/C11H21N3O.2ClH/c1-2-3-8-14-11(9-10(15)13-14)4-6-12-7-5-11;;/h12H,2-9H2,1H3,(H,13,15);2*1H
InChIKeyPRMJYGPCJMKKJU-UHFFFAOYSA-N
MW284.23 g/mol
LogP1.49
Rot. Bonds3

About 1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride

1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride (PubChem CID 23109434) has the molecular formula C11H23Cl2N3O and a molecular weight of 284.23 g/mol. Its IUPAC name is 1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride.

Molecular Properties

Compound Name1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride
PubChem CID23109434
Molecular FormulaC11H23Cl2N3O
Molecular Weight284.23 g/mol
Exact Mass283.12
IUPAC Name1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride
SMILESCCCCN1NC(=O)CC12CCNCC2.Cl.Cl
InChIInChI=1S/C11H21N3O.2ClH/c1-2-3-8-14-11(9-10(15)13-14)4-6-12-7-5-11;;/h12H,2-9H2,1H3,(H,13,15);2*1H
InChIKeyPRMJYGPCJMKKJU-UHFFFAOYSA-N
XLogP1.49
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride?
The IUPAC name of 1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride (CID 23109434) is 1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride.
What is the SMILES notation for 1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride?
The canonical SMILES for 1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride is CCCCN1NC(=O)CC12CCNCC2.Cl.Cl.
What is the InChIKey of 1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride?
The InChIKey is PRMJYGPCJMKKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O.2ClH/c1-2-3-8-14-11(9-10(15)13-14)4-6-12-7-5-11;;/h12H,2-9H2,1H3,(H,13,15);2*1H.
What are the key properties of 1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride?
1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride has a molecular weight of 284.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2,8-triazaspiro[4.5]decan-3-one;dihydrochloride is sourced from PubChem (CID 23109434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).