(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one

C17H27N3O3 — CID 119881232

IUPAC(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CCN(CC(O)COc2ccccc2)CC1
InChIInChI=1S/C17H27N3O3/c1-2-16(18)17(22)20-10-8-19(9-11-20)12-14(21)13-23-15-6-4-3-5-7-15/h3-7,14,16,21H,2,8-13,18H2,1H3/t14?,16-/m0/s1
InChIKeyFNTPHLZGLWBHCE-WMCAAGNKSA-N
MW321.42 g/mol
LogP0.31
Rot. Bonds7

About (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one

(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one (PubChem CID 119881232) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one
PubChem CID119881232
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CCN(CC(O)COc2ccccc2)CC1
InChIInChI=1S/C17H27N3O3/c1-2-16(18)17(22)20-10-8-19(9-11-20)12-14(21)13-23-15-6-4-3-5-7-15/h3-7,14,16,21H,2,8-13,18H2,1H3/t14?,16-/m0/s1
InChIKeyFNTPHLZGLWBHCE-WMCAAGNKSA-N
XLogP0.31
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119881223
1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one
CID 110899785
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 120704605
2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetic acid
CID 119135376
hydron;1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-phenoxyethanone;chloride
CID 649806
(2R)-1-[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 95341869
(2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 95341872
[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1119141
cyclopentyl-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]methanone
CID 95934856
(E)-1-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 1119139
1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one
CID 87021862
(3-aminophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone
CID 119881234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one (CID 119881232) is (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one is CC[C@H](N)C(=O)N1CCN(CC(O)COc2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one?
The InChIKey is FNTPHLZGLWBHCE-WMCAAGNKSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-2-16(18)17(22)20-10-8-19(9-11-20)12-14(21)13-23-15-6-4-3-5-7-15/h3-7,14,16,21H,2,8-13,18H2,1H3/t14?,16-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one?
(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one has a molecular weight of 321.42 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 119881232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).