3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride

C16H31Cl2N3O — CID 120504209

IUPAC3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(C2CC3CCC2C3)CC1.Cl.Cl
InChIInChI=1S/C16H29N3O.2ClH/c1-11(12(2)17)16(20)19-7-5-18(6-8-19)15-10-13-3-4-14(15)9-13;;/h11-15H,3-10,17H2,1-2H3;2*1H
InChIKeyHYOUDOVTZIECGS-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.15
Rot. Bonds3

About 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride

3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride (PubChem CID 120504209) has the molecular formula C16H31Cl2N3O and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
PubChem CID120504209
Molecular FormulaC16H31Cl2N3O
Molecular Weight352.35 g/mol
Exact Mass351.18
IUPAC Name3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(C2CC3CCC2C3)CC1.Cl.Cl
InChIInChI=1S/C16H29N3O.2ClH/c1-11(12(2)17)16(20)19-7-5-18(6-8-19)15-10-13-3-4-14(15)9-13;;/h11-15H,3-10,17H2,1-2H3;2*1H
InChIKeyHYOUDOVTZIECGS-UHFFFAOYSA-N
XLogP2.15
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride with MolForge

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Related Compounds

(2R)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119894956
(2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119894958
4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119894988
3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119954098
3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 120502801
[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120638318
1-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-methoxypropan-1-one
CID 129378387
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylpropyl)piperazine
CID 139318530
4-(2-bicyclo[2.2.1]heptanyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 71979650
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine
CID 7325613
N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide
CID 129378400
[4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 11897025

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride (CID 120504209) is 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride is CC(N)C(C)C(=O)N1CCN(C2CC3CCC2C3)CC1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The InChIKey is HYOUDOVTZIECGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O.2ClH/c1-11(12(2)17)16(20)19-7-5-18(6-8-19)15-10-13-3-4-14(15)9-13;;/h11-15H,3-10,17H2,1-2H3;2*1H.
What are the key properties of 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride has a molecular weight of 352.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride is sourced from PubChem (CID 120504209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).