(2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one

C18H28N2O4 — CID 95341872

IUPAC(2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCCOC[C@@H](O)CN1CCN(C(=O)[C@H](C)Oc2ccccc2)CC1
InChIInChI=1S/C18H28N2O4/c1-3-23-14-16(21)13-19-9-11-20(12-10-19)18(22)15(2)24-17-7-5-4-6-8-17/h4-8,15-16,21H,3,9-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyPLGMRKWGDCSDER-HOTGVXAUSA-N
MW336.43 g/mol
LogP1.00
Rot. Bonds8

About (2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one

(2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one (PubChem CID 95341872) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one
PubChem CID95341872
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCCOC[C@@H](O)CN1CCN(C(=O)[C@H](C)Oc2ccccc2)CC1
InChIInChI=1S/C18H28N2O4/c1-3-23-14-16(21)13-19-9-11-20(12-10-19)18(22)15(2)24-17-7-5-4-6-8-17/h4-8,15-16,21H,3,9-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyPLGMRKWGDCSDER-HOTGVXAUSA-N
XLogP1.00
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 95341869
(2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one
CID 95613768
(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one
CID 119881232
2-(4-benzoylphenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 24674832
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 95613674
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate chloride
CID 46863744
[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 95347650
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate;hydrochloride
CID 2770557
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 95322537
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 17200498
2-(3-chlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 112765505
2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95613625

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of (2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one (CID 95341872) is (2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for (2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one is CCOC[C@@H](O)CN1CCN(C(=O)[C@H](C)Oc2ccccc2)CC1.
What is the InChIKey of (2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one?
The InChIKey is PLGMRKWGDCSDER-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-3-23-14-16(21)13-19-9-11-20(12-10-19)18(22)15(2)24-17-7-5-4-6-8-17/h4-8,15-16,21H,3,9-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one?
(2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one has a molecular weight of 336.43 g/mol, XLogP of 1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 95341872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).