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

C19H29Cl2N5O2 — CID 119857124

IUPAC2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCNCC(C)C(=O)N1CCN(C(C)c2nc(-c3ccccc3)no2)CC1.Cl.Cl
InChIInChI=1S/C19H27N5O2.2ClH/c1-14(13-20-3)19(25)24-11-9-23(10-12-24)15(2)18-21-17(22-26-18)16-7-5-4-6-8-16;;/h4-8,14-15,20H,9-13H2,1-3H3;2*1H
InChIKeyJJHISEMPUXMHAA-UHFFFAOYSA-N
MW430.38 g/mol
LogP2.64
Rot. Bonds6

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

2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119857124) has the molecular formula C19H29Cl2N5O2 and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID119857124
Molecular FormulaC19H29Cl2N5O2
Molecular Weight430.38 g/mol
Exact Mass429.17
IUPAC Name2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCNCC(C)C(=O)N1CCN(C(C)c2nc(-c3ccccc3)no2)CC1.Cl.Cl
InChIInChI=1S/C19H27N5O2.2ClH/c1-14(13-20-3)19(25)24-11-9-23(10-12-24)15(2)18-21-17(22-26-18)16-7-5-4-6-8-16;;/h4-8,14-15,20H,9-13H2,1-3H3;2*1H
InChIKeyJJHISEMPUXMHAA-UHFFFAOYSA-N
XLogP2.64
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119857144
3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
CID 120503166
4-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
CID 119857105
4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one
CID 55682874
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid
CID 119924431
[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 46403273
3-(4-fluorophenyl)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
CID 55961139
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55432670
[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 47012450
1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907313
7-amino-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]heptan-1-one
CID 119857095
2-(4-methoxyphenyl)sulfanyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethanone
CID 78870624

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride (CID 119857124) is 2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride is CNCC(C)C(=O)N1CCN(C(C)c2nc(-c3ccccc3)no2)CC1.Cl.Cl.
What is the InChIKey of 2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is JJHISEMPUXMHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.2ClH/c1-14(13-20-3)19(25)24-11-9-23(10-12-24)15(2)18-21-17(22-26-18)16-7-5-4-6-8-16;;/h4-8,14-15,20H,9-13H2,1-3H3;2*1H.
What are the key properties of 2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride?
2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 430.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119857124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).