(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol

C23H26ClN2O2+ — CID 7125230

IUPAC(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
SMILESO[C@@H](COc1ccc2ccccc2c1Cl)C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25ClN2O2/c24-23-21-9-5-4-6-18(21)10-11-22(23)28-17-20(27)16-25-12-14-26(15-13-25)19-7-2-1-3-8-19/h1-11,20,27H,12-17H2/p+1/t20-/m1/s1
InChIKeyPWDODLZUYVCWJM-HXUWFJFHSA-O
MW397.93 g/mol
LogP2.64
Rot. Bonds6

About (2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol

(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol (PubChem CID 7125230) has the molecular formula C23H26ClN2O2+ and a molecular weight of 397.93 g/mol. Its IUPAC name is (2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
PubChem CID7125230
Molecular FormulaC23H26ClN2O2+
Molecular Weight397.93 g/mol
Exact Mass397.17
IUPAC Name(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
SMILESO[C@@H](COc1ccc2ccccc2c1Cl)C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25ClN2O2/c24-23-21-9-5-4-6-18(21)10-11-22(23)28-17-20(27)16-25-12-14-26(15-13-25)19-7-2-1-3-8-19/h1-11,20,27H,12-17H2/p+1/t20-/m1/s1
InChIKeyPWDODLZUYVCWJM-HXUWFJFHSA-O
XLogP2.64
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288
(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-morpholin-4-ylpropan-2-ol
CID 2058887
(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2421385
1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol
CID 3458952
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7087792
(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 6980328
(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6970381
(2S)-1-naphthalen-1-yloxy-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7385672
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7125007
(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7441747
(2R)-1-[4-(4-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7066319
(2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol
CID 6962569

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol (CID 7125230) is (2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol is O[C@@H](COc1ccc2ccccc2c1Cl)C[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of (2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The InChIKey is PWDODLZUYVCWJM-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H25ClN2O2/c24-23-21-9-5-4-6-18(21)10-11-22(23)28-17-20(27)16-25-12-14-26(15-13-25)19-7-2-1-3-8-19/h1-11,20,27H,12-17H2/p+1/t20-/m1/s1.
What are the key properties of (2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol has a molecular weight of 397.93 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 7125230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).