4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride

C13H25Cl2N5O2 — CID 119881727

IUPAC4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(Cc2noc(C)n2)CC1.Cl.Cl
InChIInChI=1S/C13H23N5O2.2ClH/c1-11-15-12(16-20-11)10-17-6-8-18(9-7-17)13(19)4-3-5-14-2;;/h14H,3-10H2,1-2H3;2*1H
InChIKeyAXMKNGUTUHKGQI-UHFFFAOYSA-N
MW354.28 g/mol
LogP0.87
Rot. Bonds6

About 4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride

4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119881727) has the molecular formula C13H25Cl2N5O2 and a molecular weight of 354.28 g/mol. Its IUPAC name is 4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119881727
Molecular FormulaC13H25Cl2N5O2
Molecular Weight354.28 g/mol
Exact Mass353.14
IUPAC Name4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(Cc2noc(C)n2)CC1.Cl.Cl
InChIInChI=1S/C13H23N5O2.2ClH/c1-11-15-12(16-20-11)10-17-6-8-18(9-7-17)13(19)4-3-5-14-2;;/h14H,3-10H2,1-2H3;2*1H
InChIKeyAXMKNGUTUHKGQI-UHFFFAOYSA-N
XLogP0.87
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-4-(methylamino)butan-1-one
CID 119882437
3-ethoxy-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 56805285
4-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride
CID 119903007
1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119896112
3-(3-chlorophenyl)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 56782004
[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 95623376
1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone
CID 120704414
2-(cyclohexen-1-yl)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 56788449
3-amino-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119882488
4-(methylamino)-1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
CID 119880602
2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119293
4-(methylamino)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119834225

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride (CID 119881727) is 4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride is CNCCCC(=O)N1CCN(Cc2noc(C)n2)CC1.Cl.Cl.
What is the InChIKey of 4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is AXMKNGUTUHKGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2.2ClH/c1-11-15-12(16-20-11)10-17-6-8-18(9-7-17)13(19)4-3-5-14-2;;/h14H,3-10H2,1-2H3;2*1H.
What are the key properties of 4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 354.28 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119881727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).