(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol

C21H28Cl2N2O2+2 — CID 7745987

IUPAC(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESC[NH+]1CC[NH+](C[C@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H26Cl2N2O2/c1-24-10-12-25(13-11-24)14-20(26)15-27-21(16-2-6-18(22)7-3-16)17-4-8-19(23)9-5-17/h2-9,20-21,26H,10-15H2,1H3/p+2/t20-/m0/s1
InChIKeyUQZPLFLUUGHBOA-FQEVSTJZSA-P
MW411.37 g/mol
LogP0.87
Rot. Bonds7

About (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol

(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol (PubChem CID 7745987) has the molecular formula C21H28Cl2N2O2+2 and a molecular weight of 411.37 g/mol. Its IUPAC name is (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
PubChem CID7745987
Molecular FormulaC21H28Cl2N2O2+2
Molecular Weight411.37 g/mol
Exact Mass410.15
IUPAC Name(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESC[NH+]1CC[NH+](C[C@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H26Cl2N2O2/c1-24-10-12-25(13-11-24)14-20(26)15-27-21(16-2-6-18(22)7-3-16)17-4-8-19(23)9-5-17/h2-9,20-21,26H,10-15H2,1H3/p+2/t20-/m0/s1
InChIKeyUQZPLFLUUGHBOA-FQEVSTJZSA-P
XLogP0.87
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 7746000
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-piperidin-1-ylpropan-2-ol
CID 2321616
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208
(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386864
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
CID 7746013
1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4742984
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 2247545
[(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 7872763
1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4744349
(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6952514
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol
CID 98291992
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol
CID 9498873

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol (CID 7745987) is (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol is C[NH+]1CC[NH+](C[C@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
The InChIKey is UQZPLFLUUGHBOA-FQEVSTJZSA-P. The full InChI is InChI=1S/C21H26Cl2N2O2/c1-24-10-12-25(13-11-24)14-20(26)15-27-21(16-2-6-18(22)7-3-16)17-4-8-19(23)9-5-17/h2-9,20-21,26H,10-15H2,1H3/p+2/t20-/m0/s1.
What are the key properties of (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol?
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol has a molecular weight of 411.37 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol is sourced from PubChem (CID 7745987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).