1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one

C17H28N2O3+2 — CID 2144752

IUPAC1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC[C@H](O)C[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C17H26N2O3/c1-3-17(21)14-4-6-16(7-5-14)22-13-15(20)12-19-10-8-18(2)9-11-19/h4-7,15,20H,3,8-13H2,1-2H3/p+2/t15-/m1/s1
InChIKeyJPTUSNGPADFLSF-OAHLLOKOSA-P
MW308.42 g/mol
LogP-1.57
Rot. Bonds7

About 1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one

1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one (PubChem CID 2144752) has the molecular formula C17H28N2O3+2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one
PubChem CID2144752
Molecular FormulaC17H28N2O3+2
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC[C@H](O)C[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C17H26N2O3/c1-3-17(21)14-4-6-16(7-5-14)22-13-15(20)12-19-10-8-18(2)9-11-19/h4-7,15,20H,3,8-13H2,1-2H3/p+2/t15-/m1/s1
InChIKeyJPTUSNGPADFLSF-OAHLLOKOSA-P
XLogP-1.57
TPSA55.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate
CID 6977814
4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide
CID 2236079
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208
1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one
CID 2147540
1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone
CID 7414829
(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6952514
1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 4743198
1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4742984
1-[4-[3-(cyclopropylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 138958786
methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate
CID 7165734
1-[4-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]propan-1-one
CID 1265839
(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 7746018

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one (CID 2144752) is 1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OC[C@H](O)C[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of 1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one?
The InChIKey is JPTUSNGPADFLSF-OAHLLOKOSA-P. The full InChI is InChI=1S/C17H26N2O3/c1-3-17(21)14-4-6-16(7-5-14)22-13-15(20)12-19-10-8-18(2)9-11-19/h4-7,15,20H,3,8-13H2,1-2H3/p+2/t15-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one?
1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one has a molecular weight of 308.42 g/mol, XLogP of -1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one is sourced from PubChem (CID 2144752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).