3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride

C13H29Cl2N3O2 — CID 119891709

IUPAC3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)CC(=O)N1CCN(CCOC(C)C)CC1.Cl.Cl
InChIInChI=1S/C13H27N3O2.2ClH/c1-11(2)18-9-8-15-4-6-16(7-5-15)13(17)10-12(3)14;;/h11-12H,4-10,14H2,1-3H3;2*1H
InChIKeyBESRVPPSUCNQHL-UHFFFAOYSA-N
MW330.30 g/mol
LogP1.14
Rot. Bonds6

About 3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride

3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119891709) has the molecular formula C13H29Cl2N3O2 and a molecular weight of 330.30 g/mol. Its IUPAC name is 3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119891709
Molecular FormulaC13H29Cl2N3O2
Molecular Weight330.30 g/mol
Exact Mass329.16
IUPAC Name3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)CC(=O)N1CCN(CCOC(C)C)CC1.Cl.Cl
InChIInChI=1S/C13H27N3O2.2ClH/c1-11(2)18-9-8-15-4-6-16(7-5-15)13(17)10-12(3)14;;/h11-12H,4-10,14H2,1-3H3;2*1H
InChIKeyBESRVPPSUCNQHL-UHFFFAOYSA-N
XLogP1.14
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170371299
2-(4-aminophenyl)-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119891661
2-amino-1-[4-(3-propan-2-yloxypropyl)piperazin-1-yl]ethanone
CID 94265647
2-morpholin-4-yl-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]ethanone
CID 55506472
2-amino-2-(oxan-4-yl)-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]ethanone
CID 120800962
(3R)-3-amino-1-piperidin-1-ylbutan-1-one
CID 59102647
3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 119844153
3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride
CID 119903213
4-(3-aminobutanoyl)piperazine-1-sulfonamide
CID 61042216
4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-amine
CID 54958213
1-[4-(7-propan-2-yloxyheptyl)piperazin-1-yl]ethanone
CID 171735482
3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 119902964

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 119891709) is 3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride is CC(N)CC(=O)N1CCN(CCOC(C)C)CC1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is BESRVPPSUCNQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2.2ClH/c1-11(2)18-9-8-15-4-6-16(7-5-15)13(17)10-12(3)14;;/h11-12H,4-10,14H2,1-3H3;2*1H.
What are the key properties of 3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 330.30 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119891709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).