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

C24H30N2O4 — CID 43885330

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccccc1C(C)C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H30N2O4/c1-17(2)20-6-4-5-7-21(20)30-18(3)24(27)26-12-10-25(11-13-26)15-19-8-9-22-23(14-19)29-16-28-22/h4-9,14,17-18H,10-13,15-16H2,1-3H3
InChIKeyPGBVMKBMWYEKIV-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.65
Rot. Bonds6

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

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one (PubChem CID 43885330) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
PubChem CID43885330
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccccc1C(C)C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H30N2O4/c1-17(2)20-6-4-5-7-21(20)30-18(3)24(27)26-12-10-25(11-13-26)15-19-8-9-22-23(14-19)29-16-28-22/h4-9,14,17-18H,10-13,15-16H2,1-3H3
InChIKeyPGBVMKBMWYEKIV-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one with MolForge

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Related Compounds

(2R)-1-(4-benzylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92679201
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 94019495
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 133265374
(2S)-1-(4-ethylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 27212390
2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one
CID 108535800
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-pyrazol-1-ylpropan-1-one
CID 53498065
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 94036108
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 166220381
2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 45147871
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one (CID 43885330) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one is CC(Oc1ccccc1C(C)C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
The InChIKey is PGBVMKBMWYEKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-17(2)20-6-4-5-7-21(20)30-18(3)24(27)26-12-10-25(11-13-26)15-19-8-9-22-23(14-19)29-16-28-22/h4-9,14,17-18H,10-13,15-16H2,1-3H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one has a molecular weight of 410.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 43885330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).