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

C17H33Cl2N3O — CID 119894958

IUPAC(2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(C2CC3CCC2C3)CC1.Cl.Cl
InChIInChI=1S/C17H31N3O.2ClH/c1-17(2,3)15(18)16(21)20-8-6-19(7-9-20)14-11-12-4-5-13(14)10-12;;/h12-15H,4-11,18H2,1-3H3;2*1H/t12?,13?,14?,15-;;/m1../s1
InChIKeyFHVGOWOMGUJSJQ-HVHPLWOJSA-N
MW366.38 g/mol
LogP2.54
Rot. Bonds2

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

(2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (PubChem CID 119894958) has the molecular formula C17H33Cl2N3O and a molecular weight of 366.38 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
PubChem CID119894958
Molecular FormulaC17H33Cl2N3O
Molecular Weight366.38 g/mol
Exact Mass365.20
IUPAC Name(2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(C2CC3CCC2C3)CC1.Cl.Cl
InChIInChI=1S/C17H31N3O.2ClH/c1-17(2,3)15(18)16(21)20-8-6-19(7-9-20)14-11-12-4-5-13(14)10-12;;/h12-15H,4-11,18H2,1-3H3;2*1H/t12?,13?,14?,15-;;/m1../s1
InChIKeyFHVGOWOMGUJSJQ-HVHPLWOJSA-N
XLogP2.54
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120504209
4-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119894988
(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119675086
3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119954098
[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
2-amino-N-(2-bicyclo[2.2.1]heptanyl)-3,3-dimethylbutanamide
CID 77045509
(2R)-2-amino-3,3-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one
CID 103929400
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 77073242
2-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]acetamide;hydrochloride
CID 119727585

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (CID 119894958) is (2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is CC(C)(C)[C@H](N)C(=O)N1CCN(C2CC3CCC2C3)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The InChIKey is FHVGOWOMGUJSJQ-HVHPLWOJSA-N. The full InChI is InChI=1S/C17H31N3O.2ClH/c1-17(2,3)15(18)16(21)20-8-6-19(7-9-20)14-11-12-4-5-13(14)10-12;;/h12-15H,4-11,18H2,1-3H3;2*1H/t12?,13?,14?,15-;;/m1../s1.
What are the key properties of (2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride has a molecular weight of 366.38 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119894958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).