(2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol

C16H27N3O — CID 124852934

IUPAC(2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol
SMILESCC[C@@H]1CN([C@@H](C)c2cccnc2)CCN1C[C@H](C)O
InChIInChI=1S/C16H27N3O/c1-4-16-12-18(8-9-19(16)11-13(2)20)14(3)15-6-5-7-17-10-15/h5-7,10,13-14,16,20H,4,8-9,11-12H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyCUZOHBLINTUKTA-OFQRWUPVSA-N
MW277.41 g/mol
LogP1.92
Rot. Bonds5

About (2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol

(2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol (PubChem CID 124852934) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol
PubChem CID124852934
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name(2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol
SMILESCC[C@@H]1CN([C@@H](C)c2cccnc2)CCN1C[C@H](C)O
InChIInChI=1S/C16H27N3O/c1-4-16-12-18(8-9-19(16)11-13(2)20)14(3)15-6-5-7-17-10-15/h5-7,10,13-14,16,20H,4,8-9,11-12H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyCUZOHBLINTUKTA-OFQRWUPVSA-N
XLogP1.92
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-ethyl-1-(2-pyridin-3-ylethyl)piperazine
CID 170140171
(1R)-1-phenyl-2-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]ethanol
CID 95322338
4-methyl-1-(1-pyridin-3-ylethyl)pyrrolidin-3-amine
CID 103575296
2-(1-pyridin-3-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79673428
(2R)-2-methyl-1-[(1-methylimidazol-2-yl)methyl]-4-[(1R)-1-pyridin-3-ylethyl]piperazine
CID 98757746
1-(1-pyridin-3-ylethyl)piperidine-4-carboxylic acid
CID 4272805
(2R)-2-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]propanoic acid
CID 124512132
3-[(1R)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyridine
CID 95276591
2-methyl-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]propan-1-one
CID 87038067
2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-2-phenylethanone;dihydrochloride
CID 119880157
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(1-pyridin-3-ylethyl)piperazine
CID 75509202
2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-pyridin-4-ylacetamide
CID 97027064

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol (CID 124852934) is (2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol is CC[C@@H]1CN([C@@H](C)c2cccnc2)CCN1C[C@H](C)O.
What is the InChIKey of (2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol?
The InChIKey is CUZOHBLINTUKTA-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-16-12-18(8-9-19(16)11-13(2)20)14(3)15-6-5-7-17-10-15/h5-7,10,13-14,16,20H,4,8-9,11-12H2,1-3H3/t13-,14-,16+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol?
(2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol has a molecular weight of 277.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 124852934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).