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

C25H28N2O4 — CID 1346948

IUPAC(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
SMILESO[C@@H](COc1ccc2ccccc2c1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H28N2O4/c28-22(17-29-23-7-6-20-3-1-2-4-21(20)14-23)16-27-11-9-26(10-12-27)15-19-5-8-24-25(13-19)31-18-30-24/h1-8,13-14,22,28H,9-12,15-18H2/t22-/m1/s1
InChIKeySRLSGOKXOOXOCE-JOCHJYFZSA-N
MW420.51 g/mol
LogP3.13
Rot. Bonds7

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

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol (PubChem CID 1346948) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
PubChem CID1346948
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
SMILESO[C@@H](COc1ccc2ccccc2c1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H28N2O4/c28-22(17-29-23-7-6-20-3-1-2-4-21(20)14-23)16-27-11-9-26(10-12-27)15-19-5-8-24-25(13-19)31-18-30-24/h1-8,13-14,22,28H,9-12,15-18H2/t22-/m1/s1
InChIKeySRLSGOKXOOXOCE-JOCHJYFZSA-N
XLogP3.13
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 2370092
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2139548
[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 30731710
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride
CID 53347882
1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4832202
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147889
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-(2-phenylphenoxy)propan-2-ol
CID 43842329
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 7951830
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 28868765
(2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1179349

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol?
The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol (CID 1346948) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol.
What is the SMILES notation for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol?
The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol is O[C@@H](COc1ccc2ccccc2c1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol?
The InChIKey is SRLSGOKXOOXOCE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-22(17-29-23-7-6-20-3-1-2-4-21(20)14-23)16-27-11-9-26(10-12-27)15-19-5-8-24-25(13-19)31-18-30-24/h1-8,13-14,22,28H,9-12,15-18H2/t22-/m1/s1.
What are the key properties of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol?
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol has a molecular weight of 420.51 g/mol, XLogP of 3.13, 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-naphthalen-2-yloxypropan-2-ol is sourced from PubChem (CID 1346948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).