(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol

C20H26ClN2O2+ — CID 7390288

IUPAC(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H25ClN2O2/c1-16-5-2-3-8-20(16)25-15-19(24)14-22-9-11-23(12-10-22)18-7-4-6-17(21)13-18/h2-8,13,19,24H,9-12,14-15H2,1H3/p+1/t19-/m1/s1
InChIKeyIPJVDSNRAKNVFU-LJQANCHMSA-O
MW361.89 g/mol
LogP1.79
Rot. Bonds6

About (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol

(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 7390288) has the molecular formula C20H26ClN2O2+ and a molecular weight of 361.89 g/mol. Its IUPAC name is (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
PubChem CID7390288
Molecular FormulaC20H26ClN2O2+
Molecular Weight361.89 g/mol
Exact Mass361.17
IUPAC Name(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H25ClN2O2/c1-16-5-2-3-8-20(16)25-15-19(24)14-22-9-11-23(12-10-22)18-7-4-6-17(21)13-18/h2-8,13,19,24H,9-12,14-15H2,1H3/p+1/t19-/m1/s1
InChIKeyIPJVDSNRAKNVFU-LJQANCHMSA-O
XLogP1.79
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.89
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 6980328
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 8669668
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454
(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7111244
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 6986712
(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7125230
3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol
CID 56927865
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6989007
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147880
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7371361
(2R)-1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980390
(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol
CID 7036655

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol (CID 7390288) is (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is IPJVDSNRAKNVFU-LJQANCHMSA-O. The full InChI is InChI=1S/C20H25ClN2O2/c1-16-5-2-3-8-20(16)25-15-19(24)14-22-9-11-23(12-10-22)18-7-4-6-17(21)13-18/h2-8,13,19,24H,9-12,14-15H2,1H3/p+1/t19-/m1/s1.
What are the key properties of (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol?
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 361.89 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 7390288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).