(2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol

C23H29Cl2NO2 — CID 7746013

IUPAC(2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
SMILESCC[C@@H]1CCCCN1C[C@H](O)COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H29Cl2NO2/c1-2-21-5-3-4-14-26(21)15-22(27)16-28-23(17-6-10-19(24)11-7-17)18-8-12-20(25)13-9-18/h6-13,21-23,27H,2-5,14-16H2,1H3/t21-,22+/m1/s1
InChIKeyFQCKFBWOIYBMAE-YADHBBJMSA-N
MW422.40 g/mol
LogP5.72
Rot. Bonds8

About (2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol

(2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol (PubChem CID 7746013) has the molecular formula C23H29Cl2NO2 and a molecular weight of 422.40 g/mol. Its IUPAC name is (2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
PubChem CID7746013
Molecular FormulaC23H29Cl2NO2
Molecular Weight422.40 g/mol
Exact Mass421.16
IUPAC Name(2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
SMILESCC[C@@H]1CCCCN1C[C@H](O)COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H29Cl2NO2/c1-2-21-5-3-4-14-26(21)15-22(27)16-28-23(17-6-10-19(24)11-7-17)18-8-12-20(25)13-9-18/h6-13,21-23,27H,2-5,14-16H2,1H3/t21-,22+/m1/s1
InChIKeyFQCKFBWOIYBMAE-YADHBBJMSA-N
XLogP5.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[bis(4-chlorophenyl)methoxy]-3-piperidin-1-ylpropan-2-ol
CID 2321616
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 7746000
1-(2-ethylpiperidin-1-yl)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106991719
1-(4-chlorophenoxy)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-2-ol chloride
CID 21236718
1-(4-chlorophenoxy)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-2-ol;hydrochloride
CID 44782330
1-(2-ethylpiperidin-1-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 17390802
1-chloro-3-(2-ethylazepan-1-yl)propan-2-ol
CID 104691333
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
CID 42223925
1-butoxy-3-(2-ethylazepan-1-yl)propan-2-ol
CID 107263966
1-[(4-chlorophenyl)methoxy]-3-[2-(1-hydroxypropyl)piperidin-1-yl]propan-2-ol
CID 111333431
1-[2-(hydroxymethyl)piperidin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 60635453
2-(2-ethylazepan-1-yl)-1-(4-propylphenyl)ethanol
CID 104691439

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol (CID 7746013) is (2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol is CC[C@@H]1CCCCN1C[C@H](O)COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol?
The InChIKey is FQCKFBWOIYBMAE-YADHBBJMSA-N. The full InChI is InChI=1S/C23H29Cl2NO2/c1-2-21-5-3-4-14-26(21)15-22(27)16-28-23(17-6-10-19(24)11-7-17)18-8-12-20(25)13-9-18/h6-13,21-23,27H,2-5,14-16H2,1H3/t21-,22+/m1/s1.
What are the key properties of (2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol?
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol has a molecular weight of 422.40 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[bis(4-chlorophenyl)methoxy]-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 7746013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).