3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride

C14H29Cl2N3O — CID 119402338

IUPAC3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride
SMILESCC(C)C(C(=O)N1CCNCC1)N1CCCCC1.Cl.Cl
InChIInChI=1S/C14H27N3O.2ClH/c1-12(2)13(16-8-4-3-5-9-16)14(18)17-10-6-15-7-11-17;;/h12-13,15H,3-11H2,1-2H3;2*1H
InChIKeyVASTZCCGCQUTEA-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.77
Rot. Bonds3

About 3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride

3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride (PubChem CID 119402338) has the molecular formula C14H29Cl2N3O and a molecular weight of 326.31 g/mol. Its IUPAC name is 3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride
PubChem CID119402338
Molecular FormulaC14H29Cl2N3O
Molecular Weight326.31 g/mol
Exact Mass325.17
IUPAC Name3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride
SMILESCC(C)C(C(=O)N1CCNCC1)N1CCCCC1.Cl.Cl
InChIInChI=1S/C14H27N3O.2ClH/c1-12(2)13(16-8-4-3-5-9-16)14(18)17-10-6-15-7-11-17;;/h12-13,15H,3-11H2,1-2H3;2*1H
InChIKeyVASTZCCGCQUTEA-UHFFFAOYSA-N
XLogP1.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119925291
(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-methyl-2-piperidin-1-ylbutan-1-one
CID 95342180
(2R)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-methyl-2-piperidin-1-ylbutan-1-one
CID 95342181
(2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one
CID 92573696
1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride
CID 119418070
3-methyl-N-(3-piperazin-1-ylpropyl)-2-piperidin-1-ylbutanamide;dihydrochloride
CID 119392993
(2S)-3-methyl-2-piperidin-1-ylbutanoic acid
CID 42304661
(2S)-2-(azepan-1-yl)-3-methylbutanoic acid
CID 42309998
3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-2-piperidin-1-ylbutan-1-one
CID 119545230
(2S)-2,3,3-trimethyl-1-piperazin-1-ylbutan-1-one
CID 59979591
2-(3-methylbutan-2-ylsulfinyl)-1-piperazin-1-ylpropan-1-one
CID 112741787
2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 107754716

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride?
The IUPAC name of 3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride (CID 119402338) is 3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride is CC(C)C(C(=O)N1CCNCC1)N1CCCCC1.Cl.Cl.
What is the InChIKey of 3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride?
The InChIKey is VASTZCCGCQUTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O.2ClH/c1-12(2)13(16-8-4-3-5-9-16)14(18)17-10-6-15-7-11-17;;/h12-13,15H,3-11H2,1-2H3;2*1H.
What are the key properties of 3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride?
3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride has a molecular weight of 326.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119402338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).