2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride

C17H25Cl2N5O2 — CID 119882434

IUPAC2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCCc1nc(CN2CCN(C(=O)Cc3ccc(N)cc3)CC2)no1.Cl.Cl
InChIInChI=1S/C17H23N5O2.2ClH/c1-2-16-19-15(20-24-16)12-21-7-9-22(10-8-21)17(23)11-13-3-5-14(18)6-4-13;;/h3-6H,2,7-12,18H2,1H3;2*1H
InChIKeyDKDUQIMSDOIQIT-UHFFFAOYSA-N
MW402.33 g/mol
LogP1.94
Rot. Bonds5

About 2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride

2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 119882434) has the molecular formula C17H25Cl2N5O2 and a molecular weight of 402.33 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride
PubChem CID119882434
Molecular FormulaC17H25Cl2N5O2
Molecular Weight402.33 g/mol
Exact Mass401.14
IUPAC Name2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCCc1nc(CN2CCN(C(=O)Cc3ccc(N)cc3)CC2)no1.Cl.Cl
InChIInChI=1S/C17H23N5O2.2ClH/c1-2-16-19-15(20-24-16)12-21-7-9-22(10-8-21)17(23)11-13-3-5-14(18)6-4-13;;/h3-6H,2,7-12,18H2,1H3;2*1H
InChIKeyDKDUQIMSDOIQIT-UHFFFAOYSA-N
XLogP1.94
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120750981
3-amino-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119882488
2-(4-aminophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 119857160
3-amino-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one
CID 119882479
1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone
CID 120704414
4-amino-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 120565502
(Z)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
CID 56786947
2-amino-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119882433
2-(4-aminophenyl)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 119864315
1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-4-(methylamino)butan-1-one
CID 119882437
1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one
CID 28917407
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride (CID 119882434) is 2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride is CCc1nc(CN2CCN(C(=O)Cc3ccc(N)cc3)CC2)no1.Cl.Cl.
What is the InChIKey of 2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is DKDUQIMSDOIQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.2ClH/c1-2-16-19-15(20-24-16)12-21-7-9-22(10-8-21)17(23)11-13-3-5-14(18)6-4-13;;/h3-6H,2,7-12,18H2,1H3;2*1H.
What are the key properties of 2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride?
2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 402.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119882434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).