1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one

C25H35N2O3+ — CID 2147540

IUPAC1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(c3c(C)cc(C)cc3C)CC2)cc1
InChIInChI=1S/C25H34N2O3/c1-5-24(29)21-6-8-23(9-7-21)30-17-22(28)16-26-10-12-27(13-11-26)25-19(3)14-18(2)15-20(25)4/h6-9,14-15,22,28H,5,10-13,16-17H2,1-4H3/p+1/t22-/m0/s1
InChIKeyGTRBBWJTARVKOX-QFIPXVFZSA-O
MW411.57 g/mol
LogP2.35
Rot. Bonds8

About 1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one

1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one (PubChem CID 2147540) has the molecular formula C25H35N2O3+ and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one
PubChem CID2147540
Molecular FormulaC25H35N2O3+
Molecular Weight411.57 g/mol
Exact Mass411.26
IUPAC Name1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(c3c(C)cc(C)cc3C)CC2)cc1
InChIInChI=1S/C25H34N2O3/c1-5-24(29)21-6-8-23(9-7-21)30-17-22(28)16-26-10-12-27(13-11-26)25-19(3)14-18(2)15-20(25)4/h6-9,14-15,22,28H,5,10-13,16-17H2,1-4H3/p+1/t22-/m0/s1
InChIKeyGTRBBWJTARVKOX-QFIPXVFZSA-O
XLogP2.35
TPSA54.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone
CID 3502648
1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one
CID 2144752
(2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6972730
4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide
CID 2236079
ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate
CID 6977814
1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol
CID 19133197
ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate
CID 6975006
1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]propan-1-one
CID 977024
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 6968803

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one (CID 2147540) is 1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(c3c(C)cc(C)cc3C)CC2)cc1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one?
The InChIKey is GTRBBWJTARVKOX-QFIPXVFZSA-O. The full InChI is InChI=1S/C25H34N2O3/c1-5-24(29)21-6-8-23(9-7-21)30-17-22(28)16-26-10-12-27(13-11-26)25-19(3)14-18(2)15-20(25)4/h6-9,14-15,22,28H,5,10-13,16-17H2,1-4H3/p+1/t22-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one?
1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one has a molecular weight of 411.57 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one is sourced from PubChem (CID 2147540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).