(2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one

C18H28N2O3 — CID 95346465

IUPAC(2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one
SMILESC[C@H](O)CN1CCN(C(=O)[C@@H](C)COCc2ccccc2)CC1
InChIInChI=1S/C18H28N2O3/c1-15(13-23-14-17-6-4-3-5-7-17)18(22)20-10-8-19(9-11-20)12-16(2)21/h3-7,15-16,21H,8-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyYYWYSUQNISEXFS-HOTGVXAUSA-N
MW320.43 g/mol
LogP1.36
Rot. Bonds7

About (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one

(2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one (PubChem CID 95346465) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one
PubChem CID95346465
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one
SMILESC[C@H](O)CN1CCN(C(=O)[C@@H](C)COCc2ccccc2)CC1
InChIInChI=1S/C18H28N2O3/c1-15(13-23-14-17-6-4-3-5-7-17)18(22)20-10-8-19(9-11-20)12-16(2)21/h3-7,15-16,21H,8-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyYYWYSUQNISEXFS-HOTGVXAUSA-N
XLogP1.36
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one
CID 95346467
benzyl N-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86803179
(2R)-3-(3-fluorophenyl)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-methylpropan-1-one
CID 95607196
1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone
CID 17471466
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate chloride
CID 46863744
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate;hydrochloride
CID 2770557
tert-butyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate
CID 102417588
1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
CID 136523621
1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-one
CID 95357977
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
2-phenylmethoxyethane-1,1-diol
CID 59866645
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one?
The IUPAC name of (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one (CID 95346465) is (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one?
The canonical SMILES for (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one is C[C@H](O)CN1CCN(C(=O)[C@@H](C)COCc2ccccc2)CC1.
What is the InChIKey of (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one?
The InChIKey is YYWYSUQNISEXFS-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-15(13-23-14-17-6-4-3-5-7-17)18(22)20-10-8-19(9-11-20)12-16(2)21/h3-7,15-16,21H,8-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one?
(2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one has a molecular weight of 320.43 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-methyl-3-phenylmethoxypropan-1-one is sourced from PubChem (CID 95346465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).