1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone

C20H30N2O3 — CID 54597571

IUPAC1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H](C)[C@H](O)COc2ccc(C)c3c2CCC3)CC1
InChIInChI=1S/C20H30N2O3/c1-14-7-8-20(18-6-4-5-17(14)18)25-13-19(24)15(2)21-9-11-22(12-10-21)16(3)23/h7-8,15,19,24H,4-6,9-13H2,1-3H3/t15-,19+/m0/s1
InChIKeyVMRUVNBJDKBLLN-HNAYVOBHSA-N
MW346.47 g/mol
LogP1.78
Rot. Bonds5

About 1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone

1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone (PubChem CID 54597571) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone
PubChem CID54597571
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H](C)[C@H](O)COc2ccc(C)c3c2CCC3)CC1
InChIInChI=1S/C20H30N2O3/c1-14-7-8-20(18-6-4-5-17(14)18)25-13-19(24)15(2)21-9-11-22(12-10-21)16(3)23/h7-8,15,19,24H,4-6,9-13H2,1-3H3/t15-,19+/m0/s1
InChIKeyVMRUVNBJDKBLLN-HNAYVOBHSA-N
XLogP1.78
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone (CID 54597571) is 1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@@H](C)[C@H](O)COc2ccc(C)c3c2CCC3)CC1.
What is the InChIKey of 1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone?
The InChIKey is VMRUVNBJDKBLLN-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-14-7-8-20(18-6-4-5-17(14)18)25-13-19(24)15(2)21-9-11-22(12-10-21)16(3)23/h7-8,15,19,24H,4-6,9-13H2,1-3H3/t15-,19+/m0/s1.
What are the key properties of 1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone?
1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone has a molecular weight of 346.47 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,3S)-3-hydroxy-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 54597571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).