[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

C19H28N2O4 — CID 31085477

IUPAC[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCc1cccc(OC[C@H](O)CN2CCN(C(=O)[C@@H]3CCCO3)CC2)c1
InChIInChI=1S/C19H28N2O4/c1-15-4-2-5-17(12-15)25-14-16(22)13-20-7-9-21(10-8-20)19(23)18-6-3-11-24-18/h2,4-5,12,16,18,22H,3,6-11,13-14H2,1H3/t16-,18+/m1/s1
InChIKeyXCQCYZIFCZJFBD-AEFFLSMTSA-N
MW348.44 g/mol
LogP1.06
Rot. Bonds6

About [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 31085477) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
PubChem CID31085477
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCc1cccc(OC[C@H](O)CN2CCN(C(=O)[C@@H]3CCCO3)CC2)c1
InChIInChI=1S/C19H28N2O4/c1-15-4-2-5-17(12-15)25-14-16(22)13-20-7-9-21(10-8-20)19(23)18-6-3-11-24-18/h2,4-5,12,16,18,22H,3,6-11,13-14H2,1H3/t16-,18+/m1/s1
InChIKeyXCQCYZIFCZJFBD-AEFFLSMTSA-N
XLogP1.06
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone with MolForge

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Related Compounds

N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302690
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
[4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 26007286
[4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 2508970
N-[4-(3-methylphenoxy)phenyl]-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 42897369
2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 30738897
N-[4-(3-methylphenoxy)phenyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 51945143
[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 78789266
1-(3-methylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 3095128
2-[2-hydroxy-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 47021559
[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 2077821
cyclopentyl-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]methanone
CID 95934856

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The IUPAC name of [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 31085477) is [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.
What is the SMILES notation for [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The canonical SMILES for [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is Cc1cccc(OC[C@H](O)CN2CCN(C(=O)[C@@H]3CCCO3)CC2)c1.
What is the InChIKey of [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is XCQCYZIFCZJFBD-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-15-4-2-5-17(12-15)25-14-16(22)13-20-7-9-21(10-8-20)19(23)18-6-3-11-24-18/h2,4-5,12,16,18,22H,3,6-11,13-14H2,1H3/t16-,18+/m1/s1.
What are the key properties of [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 348.44 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 31085477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).