1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol

C22H29FN2O3 — CID 143091484

IUPAC1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol
SMILESCC(=O)N1CC(C)N(Cc2ccc(F)cc2)C[C@@H]1C.Cc1ccc(O)cc1O
InChIInChI=1S/C15H21FN2O.C7H8O2/c1-11-9-18(13(3)19)12(2)8-17(11)10-14-4-6-15(16)7-5-14;1-5-2-3-6(8)4-7(5)9/h4-7,11-12H,8-10H2,1-3H3;2-4,8-9H,1H3/t11?,12-;/m0./s1
InChIKeyVBWYIPMNLSPLKT-MMFRDWCLSA-N
MW388.48 g/mol
LogP3.67
Rot. Bonds2

About 1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol

1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol (PubChem CID 143091484) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is 1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol.

Molecular Properties

Compound Name1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol
PubChem CID143091484
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC Name1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol
SMILESCC(=O)N1CC(C)N(Cc2ccc(F)cc2)C[C@@H]1C.Cc1ccc(O)cc1O
InChIInChI=1S/C15H21FN2O.C7H8O2/c1-11-9-18(13(3)19)12(2)8-17(11)10-14-4-6-15(16)7-5-14;1-5-2-3-6(8)4-7(5)9/h4-7,11-12H,8-10H2,1-3H3;2-4,8-9H,1H3/t11?,12-;/m0./s1
InChIKeyVBWYIPMNLSPLKT-MMFRDWCLSA-N
XLogP3.67
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297019
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 23433308
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 141088327
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(3,4,5-trimethylphenoxy)ethanone
CID 69295779
3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid
CID 54164184
2-(3,5-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69295816
2-(4-chloro-3-methylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297503
2-(4-chloro-2-methylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264649
2-(4-chloro-3-methylphenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54217250
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methyl-5-nitrophenoxy)ethanone
CID 22265118
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone
CID 22263771
4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methylbenzaldehyde
CID 87771389

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol?
The IUPAC name of 1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol (CID 143091484) is 1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol.
What is the SMILES notation for 1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol?
The canonical SMILES for 1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol is CC(=O)N1CC(C)N(Cc2ccc(F)cc2)C[C@@H]1C.Cc1ccc(O)cc1O.
What is the InChIKey of 1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol?
The InChIKey is VBWYIPMNLSPLKT-MMFRDWCLSA-N. The full InChI is InChI=1S/C15H21FN2O.C7H8O2/c1-11-9-18(13(3)19)12(2)8-17(11)10-14-4-6-15(16)7-5-14;1-5-2-3-6(8)4-7(5)9/h4-7,11-12H,8-10H2,1-3H3;2-4,8-9H,1H3/t11?,12-;/m0./s1.
What are the key properties of 1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol?
1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol has a molecular weight of 388.48 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol is sourced from PubChem (CID 143091484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).