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

C17H33N3O2 — CID 98767301

IUPAC3-[(3S)-3-ethyl-4-[(2S)-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-/m0/s1
InChIKeyDLKCXXKKPXZEDD-HOTGVXAUSA-N
MW311.47 g/mol
LogP1.17
Rot. Bonds6

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

3-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 98767301) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 3-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID98767301
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name3-[(3S)-3-ethyl-4-[(2S)-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-/m0/s1
InChIKeyDLKCXXKKPXZEDD-HOTGVXAUSA-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

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

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Related Compounds

3-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 95766552
4-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butanenitrile
CID 98767254
(1-aminocyclohexyl)-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methanone;dihydrochloride
CID 119880225
(2R)-1-[(2S)-2-ethyl-4-prop-2-enylpiperazin-1-yl]propan-2-ol
CID 95766538
2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 95317623
2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 95602370
N-ethyl-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propanamide
CID 124742766
1-(azetidin-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethanone
CID 95331832
(2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol
CID 97027080
4-hydroxy-1-pyrrolidin-1-ylpentan-1-one
CID 54374776
1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid
CID 122029016

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (CID 98767301) is 3-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3S)-3-ethyl-4-[(2S)-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-[(2S)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is DLKCXXKKPXZEDD-HOTGVXAUSA-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-/m0/s1.
What are the key properties of 3-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
3-[(3S)-3-ethyl-4-[(2S)-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-[(2S)-2-hydroxypropyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 98767301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).