1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride

C12H27Cl2N3O — CID 119415773

IUPAC1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride
SMILESCC(C)C(C(=O)N1CCCNCC1)N(C)C.Cl.Cl
InChIInChI=1S/C12H25N3O.2ClH/c1-10(2)11(14(3)4)12(16)15-8-5-6-13-7-9-15;;/h10-11,13H,5-9H2,1-4H3;2*1H
InChIKeyJXHRKLXMVXRSHT-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.24
Rot. Bonds3

About 1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride

1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride (PubChem CID 119415773) has the molecular formula C12H27Cl2N3O and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride
PubChem CID119415773
Molecular FormulaC12H27Cl2N3O
Molecular Weight300.27 g/mol
Exact Mass299.15
IUPAC Name1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride
SMILESCC(C)C(C(=O)N1CCCNCC1)N(C)C.Cl.Cl
InChIInChI=1S/C12H25N3O.2ClH/c1-10(2)11(14(3)4)12(16)15-8-5-6-13-7-9-15;;/h10-11,13H,5-9H2,1-4H3;2*1H
InChIKeyJXHRKLXMVXRSHT-UHFFFAOYSA-N
XLogP1.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(dimethylamino)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 82508777
4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one
CID 80542520
(2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 71000045
(2S)-2,3,3-trimethyl-1-piperazin-1-ylbutan-1-one
CID 59979591
1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119925291
2-(dimethylamino)-3-methyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119561287
1-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride
CID 119418070
3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride
CID 119402338
2-cyclopropyl-2-(dimethylamino)-1-piperazin-1-ylethanone
CID 82508389
2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 107754716
2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 61441971
1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride
CID 119423303

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride (CID 119415773) is 1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride is CC(C)C(C(=O)N1CCCNCC1)N(C)C.Cl.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride?
The InChIKey is JXHRKLXMVXRSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O.2ClH/c1-10(2)11(14(3)4)12(16)15-8-5-6-13-7-9-15;;/h10-11,13H,5-9H2,1-4H3;2*1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride?
1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride has a molecular weight of 300.27 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119415773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).