1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride

C17H27Cl2N3O3 — CID 171687457

IUPAC1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1CCN([C@@H]2[C@@H](O)[C@H](Oc3ccccc3)C[C@H]2N)CC1.Cl.Cl
InChIInChI=1S/C17H25N3O3.2ClH/c1-12(21)19-7-9-20(10-8-19)16-14(18)11-15(17(16)22)23-13-5-3-2-4-6-13;;/h2-6,14-17,22H,7-11,18H2,1H3;2*1H/t14-,15-,16+,17+;;/m1../s1
InChIKeyOPHXWYXOISICII-OYIVMCEXSA-N
MW392.33 g/mol
LogP0.90
Rot. Bonds3

About 1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride

1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 171687457) has the molecular formula C17H27Cl2N3O3 and a molecular weight of 392.33 g/mol. Its IUPAC name is 1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride
PubChem CID171687457
Molecular FormulaC17H27Cl2N3O3
Molecular Weight392.33 g/mol
Exact Mass391.14
IUPAC Name1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1CCN([C@@H]2[C@@H](O)[C@H](Oc3ccccc3)C[C@H]2N)CC1.Cl.Cl
InChIInChI=1S/C17H25N3O3.2ClH/c1-12(21)19-7-9-20(10-8-19)16-14(18)11-15(17(16)22)23-13-5-3-2-4-6-13;;/h2-6,14-17,22H,7-11,18H2,1H3;2*1H/t14-,15-,16+,17+;;/m1../s1
InChIKeyOPHXWYXOISICII-OYIVMCEXSA-N
XLogP0.90
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride (CID 171687457) is 1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride is CC(=O)N1CCN([C@@H]2[C@@H](O)[C@H](Oc3ccccc3)C[C@H]2N)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is OPHXWYXOISICII-OYIVMCEXSA-N. The full InChI is InChI=1S/C17H25N3O3.2ClH/c1-12(21)19-7-9-20(10-8-19)16-14(18)11-15(17(16)22)23-13-5-3-2-4-6-13;;/h2-6,14-17,22H,7-11,18H2,1H3;2*1H/t14-,15-,16+,17+;;/m1../s1.
What are the key properties of 1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride?
1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 392.33 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 171687457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).