(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol

C20H25Cl2N2O3+ — CID 7111244

IUPAC(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CC[NH+](C[C@@H](O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H24Cl2N2O3/c1-26-20-5-3-2-4-18(20)24-10-8-23(9-11-24)13-16(25)14-27-19-7-6-15(21)12-17(19)22/h2-7,12,16,25H,8-11,13-14H2,1H3/p+1/t16-/m1/s1
InChIKeyCSEBTKHCYMBCII-MRXNPFEDSA-O
MW412.34 g/mol
LogP2.15
Rot. Bonds7

About (2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol

(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 7111244) has the molecular formula C20H25Cl2N2O3+ and a molecular weight of 412.34 g/mol. Its IUPAC name is (2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID7111244
Molecular FormulaC20H25Cl2N2O3+
Molecular Weight412.34 g/mol
Exact Mass411.12
IUPAC Name(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CC[NH+](C[C@@H](O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H24Cl2N2O3/c1-26-20-5-3-2-4-18(20)24-10-8-23(9-11-24)13-16(25)14-27-19-7-6-15(21)12-17(19)22/h2-7,12,16,25H,8-11,13-14H2,1H3/p+1/t16-/m1/s1
InChIKeyCSEBTKHCYMBCII-MRXNPFEDSA-O
XLogP2.15
TPSA46.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7070607
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454
(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 2046839
1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 7273354
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058734
1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4744347
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6989007
(2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
CID 8000714
N-[4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]acetamide
CID 7125202
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288
(2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6959952
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(2S)-2-phenylpropoxy]propan-2-ol
CID 7150415

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 7111244) is (2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol is COc1ccccc1N1CC[NH+](C[C@@H](O)COc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of (2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is CSEBTKHCYMBCII-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H24Cl2N2O3/c1-26-20-5-3-2-4-18(20)24-10-8-23(9-11-24)13-16(25)14-27-19-7-6-15(21)12-17(19)22/h2-7,12,16,25H,8-11,13-14H2,1H3/p+1/t16-/m1/s1.
What are the key properties of (2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 412.34 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7111244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).