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

C24H30N2O4 — CID 94019495

IUPAC(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
SMILESCc1cc(C)c(C)c(O[C@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C24H30N2O4/c1-16-11-17(2)18(3)22(12-16)30-19(4)24(27)26-9-7-25(8-10-26)14-20-5-6-21-23(13-20)29-15-28-21/h5-6,11-13,19H,7-10,14-15H2,1-4H3/t19-/m1/s1
InChIKeyPHDSPKMSCUKTHH-LJQANCHMSA-N
MW410.51 g/mol
LogP3.45
Rot. Bonds5

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

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one (PubChem CID 94019495) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
PubChem CID94019495
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
SMILESCc1cc(C)c(C)c(O[C@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C24H30N2O4/c1-16-11-17(2)18(3)22(12-16)30-19(4)24(27)26-9-7-25(8-10-26)14-20-5-6-21-23(13-20)29-15-28-21/h5-6,11-13,19H,7-10,14-15H2,1-4H3/t19-/m1/s1
InChIKeyPHDSPKMSCUKTHH-LJQANCHMSA-N
XLogP3.45
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
CID 2936175
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 43885330
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
CID 92672498
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 133265374
N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 42696619
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 44902587
(2R)-1-pyrrolidin-1-yl-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 38004866
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 166220381
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
CID 8786919
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 7409237

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one?
The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one (CID 94019495) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one?
The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one is Cc1cc(C)c(C)c(O[C@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one?
The InChIKey is PHDSPKMSCUKTHH-LJQANCHMSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-16-11-17(2)18(3)22(12-16)30-19(4)24(27)26-9-7-25(8-10-26)14-20-5-6-21-23(13-20)29-15-28-21/h5-6,11-13,19H,7-10,14-15H2,1-4H3/t19-/m1/s1.
What are the key properties of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one?
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one has a molecular weight of 410.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one is sourced from PubChem (CID 94019495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).