(4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride

C21H31ClN4O2 — CID 120814767

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride
SMILESCC(C)(C)Cc1nc(-c2ccc(C(=O)N3CCC(N)C(C)(C)C3)cc2)no1.Cl
InChIInChI=1S/C21H30N4O2.ClH/c1-20(2,3)12-17-23-18(24-27-17)14-6-8-15(9-7-14)19(26)25-11-10-16(22)21(4,5)13-25;/h6-9,16H,10-13,22H2,1-5H3;1H
InChIKeyGWQUMADLORFNDG-UHFFFAOYSA-N
MW406.96 g/mol
LogP3.95
Rot. Bonds3

About (4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride (PubChem CID 120814767) has the molecular formula C21H31ClN4O2 and a molecular weight of 406.96 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride
PubChem CID120814767
Molecular FormulaC21H31ClN4O2
Molecular Weight406.96 g/mol
Exact Mass406.21
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride
SMILESCC(C)(C)Cc1nc(-c2ccc(C(=O)N3CCC(N)C(C)(C)C3)cc2)no1.Cl
InChIInChI=1S/C21H30N4O2.ClH/c1-20(2,3)12-17-23-18(24-27-17)14-6-8-15(9-7-14)19(26)25-11-10-16(22)21(4,5)13-25;/h6-9,16H,10-13,22H2,1-5H3;1H
InChIKeyGWQUMADLORFNDG-UHFFFAOYSA-N
XLogP3.95
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 54595268
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 120817656
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)benzamide
CID 120815235
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120815110
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120816806
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120814617
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120774978
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-pyrazol-1-ylphenyl)methanone;hydrochloride
CID 120820264
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120815986
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-difluorophenyl)methanone;hydrochloride
CID 120814455
4-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenoxy]benzamide
CID 120816522

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride (CID 120814767) is (4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride is CC(C)(C)Cc1nc(-c2ccc(C(=O)N3CCC(N)C(C)(C)C3)cc2)no1.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride?
The InChIKey is GWQUMADLORFNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.ClH/c1-20(2,3)12-17-23-18(24-27-17)14-6-8-15(9-7-14)19(26)25-11-10-16(22)21(4,5)13-25;/h6-9,16H,10-13,22H2,1-5H3;1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride has a molecular weight of 406.96 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 120814767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).