3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

C17H33N3O2 — CID 95766552

IUPAC3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC[C@H]1CN(CCC(=O)N2CCCCC2)CCN1C[C@@H](C)O
InChIInChI=1S/C17H33N3O2/c1-3-16-14-18(11-12-20(16)13-15(2)21)10-7-17(22)19-8-5-4-6-9-19/h15-16,21H,3-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyDLKCXXKKPXZEDD-CVEARBPZSA-N
MW311.47 g/mol
LogP1.17
Rot. Bonds6

About 3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 95766552) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID95766552
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC[C@H]1CN(CCC(=O)N2CCCCC2)CCN1C[C@@H](C)O
InChIInChI=1S/C17H33N3O2/c1-3-16-14-18(11-12-20(16)13-15(2)21)10-7-17(22)19-8-5-4-6-9-19/h15-16,21H,3-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyDLKCXXKKPXZEDD-CVEARBPZSA-N
XLogP1.17
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (CID 95766552) is 3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is CC[C@H]1CN(CCC(=O)N2CCCCC2)CCN1C[C@@H](C)O.
What is the InChIKey of 3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is DLKCXXKKPXZEDD-CVEARBPZSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-3-16-14-18(11-12-20(16)13-15(2)21)10-7-17(22)19-8-5-4-6-9-19/h15-16,21H,3-14H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 311.47 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 95766552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).