(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol

C21H25ClN2O4 — CID 2370092

IUPAC(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
SMILESO[C@@H](COc1ccc(Cl)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H25ClN2O4/c22-17-2-4-19(5-3-17)26-14-18(25)13-24-9-7-23(8-10-24)12-16-1-6-20-21(11-16)28-15-27-20/h1-6,11,18,25H,7-10,12-15H2/t18-/m1/s1
InChIKeyMWVZBFVGSJDJHC-GOSISDBHSA-N
MW404.89 g/mol
LogP2.63
Rot. Bonds7

About (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol (PubChem CID 2370092) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
PubChem CID2370092
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
SMILESO[C@@H](COc1ccc(Cl)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H25ClN2O4/c22-17-2-4-19(5-3-17)26-14-18(25)13-24-9-7-23(8-10-24)12-16-1-6-20-21(11-16)28-15-27-20/h1-6,11,18,25H,7-10,12-15H2/t18-/m1/s1
InChIKeyMWVZBFVGSJDJHC-GOSISDBHSA-N
XLogP2.63
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol with MolForge

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2884916
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046958
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1346948
1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 7473121
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride
CID 53347882
[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 30731710
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2139548
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 4829654
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 1039041

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol (CID 2370092) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol is O[C@@H](COc1ccc(Cl)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol?
The InChIKey is MWVZBFVGSJDJHC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c22-17-2-4-19(5-3-17)26-14-18(25)13-24-9-7-23(8-10-24)12-16-1-6-20-21(11-16)28-15-27-20/h1-6,11,18,25H,7-10,12-15H2/t18-/m1/s1.
What are the key properties of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol?
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol has a molecular weight of 404.89 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 2370092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).