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

C16H27N3O — CID 97027080

IUPAC(2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol
SMILESCC[C@H]1CN(CCc2ccncc2)CCN1C[C@@H](C)O
InChIInChI=1S/C16H27N3O/c1-3-16-13-18(10-11-19(16)12-14(2)20)9-6-15-4-7-17-8-5-15/h4-5,7-8,14,16,20H,3,6,9-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyZXJBIFXMLOIXHL-ZBFHGGJFSA-N
MW277.41 g/mol
LogP1.40
Rot. Bonds6

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

(2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol (PubChem CID 97027080) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol
PubChem CID97027080
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name(2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol
SMILESCC[C@H]1CN(CCc2ccncc2)CCN1C[C@@H](C)O
InChIInChI=1S/C16H27N3O/c1-3-16-13-18(10-11-19(16)12-14(2)20)9-6-15-4-7-17-8-5-15/h4-5,7-8,14,16,20H,3,6,9-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyZXJBIFXMLOIXHL-ZBFHGGJFSA-N
XLogP1.40
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol (CID 97027080) is (2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol is CC[C@H]1CN(CCc2ccncc2)CCN1C[C@@H](C)O.
What is the InChIKey of (2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is ZXJBIFXMLOIXHL-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-16-13-18(10-11-19(16)12-14(2)20)9-6-15-4-7-17-8-5-15/h4-5,7-8,14,16,20H,3,6,9-13H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol?
(2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 277.41 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 97027080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).