4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride

C15H31Cl2N3O — CID 119899820

IUPAC4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(C)CC12CCCCC2.Cl.Cl
InChIInChI=1S/C15H29N3O.2ClH/c1-16-10-6-7-14(19)18-12-11-17(2)13-15(18)8-4-3-5-9-15;;/h16H,3-13H2,1-2H3;2*1H
InChIKeyYNFKGUPAKJENIZ-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.31
Rot. Bonds4

About 4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride

4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride (PubChem CID 119899820) has the molecular formula C15H31Cl2N3O and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride
PubChem CID119899820
Molecular FormulaC15H31Cl2N3O
Molecular Weight340.34 g/mol
Exact Mass339.18
IUPAC Name4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(C)CC12CCCCC2.Cl.Cl
InChIInChI=1S/C15H29N3O.2ClH/c1-16-10-6-7-14(19)18-12-11-17(2)13-15(18)8-4-3-5-9-15;;/h16H,3-13H2,1-2H3;2*1H
InChIKeyYNFKGUPAKJENIZ-UHFFFAOYSA-N
XLogP2.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride?
The IUPAC name of 4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride (CID 119899820) is 4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride.
What is the SMILES notation for 4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride?
The canonical SMILES for 4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride is CNCCCC(=O)N1CCN(C)CC12CCCCC2.Cl.Cl.
What is the InChIKey of 4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride?
The InChIKey is YNFKGUPAKJENIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O.2ClH/c1-16-10-6-7-14(19)18-12-11-17(2)13-15(18)8-4-3-5-9-15;;/h16H,3-13H2,1-2H3;2*1H.
What are the key properties of 4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride?
4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride has a molecular weight of 340.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)butan-1-one;dihydrochloride is sourced from PubChem (CID 119899820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).