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

C24H30N2O4 — CID 92672498

IUPAC(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
SMILESCC[C@@H](Oc1cc(C)ccc1C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H30N2O4/c1-4-20(30-22-13-17(2)5-6-18(22)3)24(27)26-11-9-25(10-12-26)15-19-7-8-21-23(14-19)29-16-28-21/h5-8,13-14,20H,4,9-12,15-16H2,1-3H3/t20-/m1/s1
InChIKeyIUGJVMUXXSDCAK-HXUWFJFHSA-N
MW410.51 g/mol
LogP3.53
Rot. Bonds6

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

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one (PubChem CID 92672498) 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-(2,5-dimethylphenoxy)butan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
PubChem CID92672498
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
SMILESCC[C@@H](Oc1cc(C)ccc1C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H30N2O4/c1-4-20(30-22-13-17(2)5-6-18(22)3)24(27)26-11-9-25(10-12-26)15-19-7-8-21-23(14-19)29-16-28-21/h5-8,13-14,20H,4,9-12,15-16H2,1-3H3/t20-/m1/s1
InChIKeyIUGJVMUXXSDCAK-HXUWFJFHSA-N
XLogP3.53
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one with MolForge

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Related Compounds

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 94019495
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide
CID 43904877
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-oxoacetamide
CID 44902729
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
CID 8786919
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
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-methoxy-5-methylanilino)ethanone
CID 109003969
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
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)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one
CID 92676689
1-[(2S)-2-(2,5-dimethylphenoxy)butanoyl]piperidine-4-carboxamide
CID 92682966

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one?
The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one (CID 92672498) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one.
What is the SMILES notation for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one?
The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one is CC[C@@H](Oc1cc(C)ccc1C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one?
The InChIKey is IUGJVMUXXSDCAK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-4-20(30-22-13-17(2)5-6-18(22)3)24(27)26-11-9-25(10-12-26)15-19-7-8-21-23(14-19)29-16-28-21/h5-8,13-14,20H,4,9-12,15-16H2,1-3H3/t20-/m1/s1.
What are the key properties of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one?
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one has a molecular weight of 410.51 g/mol, XLogP of 3.53, 6 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-(2,5-dimethylphenoxy)butan-1-one is sourced from PubChem (CID 92672498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).