2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride

C18H30Cl2N6O — CID 120752845

IUPAC2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride
SMILESCN(CCN1CCN(Cc2noc(CN)n2)CC1)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C18H28N6O.2ClH/c1-22(14-16-5-3-2-4-6-16)7-8-23-9-11-24(12-10-23)15-17-20-18(13-19)25-21-17;;/h2-6H,7-15,19H2,1H3;2*1H
InChIKeyGXLKELPCQGHMHL-UHFFFAOYSA-N
MW417.39 g/mol
LogP1.62
Rot. Bonds8

About 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride

2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride (PubChem CID 120752845) has the molecular formula C18H30Cl2N6O and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride
PubChem CID120752845
Molecular FormulaC18H30Cl2N6O
Molecular Weight417.39 g/mol
Exact Mass416.19
IUPAC Name2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride
SMILESCN(CCN1CCN(Cc2noc(CN)n2)CC1)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C18H28N6O.2ClH/c1-22(14-16-5-3-2-4-6-16)7-8-23-9-11-24(12-10-23)15-17-20-18(13-19)25-21-17;;/h2-6H,7-15,19H2,1H3;2*1H
InChIKeyGXLKELPCQGHMHL-UHFFFAOYSA-N
XLogP1.62
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride with MolForge

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Related Compounds

N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,N'-dibenzyl-N-methylethane-1,2-diamine
CID 120753052
1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-N-cyclopropylpiperidine-4-carboxamide;hydrochloride
CID 120752110
[3-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752482
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-morpholin-4-ylethanamine
CID 29259012
1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-N-cyclopropylpiperidine-4-carboxamide
CID 120752111
[3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752538
1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
CID 120751079
N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 120752888
[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752473
2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine
CID 120753112
2-(azepan-1-yl)-N-benzyl-N-methylethanamine
CID 54806241
[3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750498

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride?
The IUPAC name of 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride (CID 120752845) is 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride.
What is the SMILES notation for 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride?
The canonical SMILES for 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride is CN(CCN1CCN(Cc2noc(CN)n2)CC1)Cc1ccccc1.Cl.Cl.
What is the InChIKey of 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride?
The InChIKey is GXLKELPCQGHMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O.2ClH/c1-22(14-16-5-3-2-4-6-16)7-8-23-9-11-24(12-10-23)15-17-20-18(13-19)25-21-17;;/h2-6H,7-15,19H2,1H3;2*1H.
What are the key properties of 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride?
2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride has a molecular weight of 417.39 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride is sourced from PubChem (CID 120752845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).