1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one

C24H30N2O5 — CID 7473121

IUPAC1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C24H30N2O5/c1-2-22(28)19-4-6-21(7-5-19)29-16-20(27)15-26-11-9-25(10-12-26)14-18-3-8-23-24(13-18)31-17-30-23/h3-8,13,20,27H,2,9-12,14-17H2,1H3/t20-/m1/s1
InChIKeyYJLKRMZRFBULRE-HXUWFJFHSA-N
MW426.51 g/mol
LogP2.57
Rot. Bonds9

About 1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one

1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one (PubChem CID 7473121) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
PubChem CID7473121
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C24H30N2O5/c1-2-22(28)19-4-6-21(7-5-19)29-16-20(27)15-26-11-9-25(10-12-26)14-18-3-8-23-24(13-18)31-17-30-23/h3-8,13,20,27H,2,9-12,14-17H2,1H3/t20-/m1/s1
InChIKeyYJLKRMZRFBULRE-HXUWFJFHSA-N
XLogP2.57
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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-(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
1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4832202
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride
CID 53347882
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1346948
(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
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 1039041
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 7951830
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147889
1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]propan-1-one
CID 977024

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one (CID 7473121) is 1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
The InChIKey is YJLKRMZRFBULRE-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-2-22(28)19-4-6-21(7-5-19)29-16-20(27)15-26-11-9-25(10-12-26)14-18-3-8-23-24(13-18)31-17-30-23/h3-8,13,20,27H,2,9-12,14-17H2,1H3/t20-/m1/s1.
What are the key properties of 1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one has a molecular weight of 426.51 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one is sourced from PubChem (CID 7473121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).