3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride

C13H27Cl2N3O2 — CID 119897543

IUPAC3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)CC(=O)N1CCN(CC2CCOC2)CC1.Cl.Cl
InChIInChI=1S/C13H25N3O2.2ClH/c1-11(14)8-13(17)16-5-3-15(4-6-16)9-12-2-7-18-10-12;;/h11-12H,2-10,14H2,1H3;2*1H
InChIKeyCJJGALXVYLSGTD-UHFFFAOYSA-N
MW328.28 g/mol
LogP0.75
Rot. Bonds4

About 3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride

3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119897543) has the molecular formula C13H27Cl2N3O2 and a molecular weight of 328.28 g/mol. Its IUPAC name is 3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119897543
Molecular FormulaC13H27Cl2N3O2
Molecular Weight328.28 g/mol
Exact Mass327.15
IUPAC Name3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)CC(=O)N1CCN(CC2CCOC2)CC1.Cl.Cl
InChIInChI=1S/C13H25N3O2.2ClH/c1-11(14)8-13(17)16-5-3-15(4-6-16)9-12-2-7-18-10-12;;/h11-12H,2-10,14H2,1H3;2*1H
InChIKeyCJJGALXVYLSGTD-UHFFFAOYSA-N
XLogP0.75
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119897523
3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 119859721
2-methyl-3-(methylamino)-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119897533
(3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one
CID 97018484
3-amino-2-methyl-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119897518
ethyl 2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]acetate
CID 78881557
(2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119886581
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110708612
1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone
CID 102559116
4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid
CID 155294676
(3-aminocyclohexyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119897515
1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119942490

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 119897543) is 3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride is CC(N)CC(=O)N1CCN(CC2CCOC2)CC1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is CJJGALXVYLSGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2.2ClH/c1-11(14)8-13(17)16-5-3-15(4-6-16)9-12-2-7-18-10-12;;/h11-12H,2-10,14H2,1H3;2*1H.
What are the key properties of 3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 328.28 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119897543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).