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

C20H31Cl2N3O — CID 119954098

IUPAC3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCl.Cl.NC(CC(=O)N1CCN(C2CC3CCC2C3)CC1)c1ccccc1
InChIInChI=1S/C20H29N3O.2ClH/c21-18(16-4-2-1-3-5-16)14-20(24)23-10-8-22(9-11-23)19-13-15-6-7-17(19)12-15;;/h1-5,15,17-19H,6-14,21H2;2*1H
InChIKeyYWSHSZGDTAYAIQ-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.25
Rot. Bonds4

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

3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119954098) has the molecular formula C20H31Cl2N3O and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
PubChem CID119954098
Molecular FormulaC20H31Cl2N3O
Molecular Weight400.39 g/mol
Exact Mass399.18
IUPAC Name3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCl.Cl.NC(CC(=O)N1CCN(C2CC3CCC2C3)CC1)c1ccccc1
InChIInChI=1S/C20H29N3O.2ClH/c21-18(16-4-2-1-3-5-16)14-20(24)23-10-8-22(9-11-23)19-13-15-6-7-17(19)12-15;;/h1-5,15,17-19H,6-14,21H2;2*1H
InChIKeyYWSHSZGDTAYAIQ-UHFFFAOYSA-N
XLogP3.25
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(3-amino-3-phenylpropanoyl)piperazine-1-sulfonamide
CID 61041324
1-[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-phenoxyethanone
CID 11896902
3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride
CID 119951607
3-amino-1-(4-benzoylpiperidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119949267
1-benzyl-4-(2-bicyclo[2.2.1]heptanyl)piperazine;oxalic acid
CID 17385176
2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-1-phenylethanol
CID 111701832
3-amino-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
CID 71897861
3-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 119951477
(2R)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119894956
1-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1148106
3-amino-1-(3-hydroxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 62941753

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (CID 119954098) is 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride is Cl.Cl.NC(CC(=O)N1CCN(C2CC3CCC2C3)CC1)c1ccccc1.
What is the InChIKey of 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is YWSHSZGDTAYAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O.2ClH/c21-18(16-4-2-1-3-5-16)14-20(24)23-10-8-22(9-11-23)19-13-15-6-7-17(19)12-15;;/h1-5,15,17-19H,6-14,21H2;2*1H.
What are the key properties of 3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 400.39 g/mol, XLogP of 3.25, 4 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]-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119954098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).