[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone

C21H24N2O3 — CID 1089296

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C21H24N2O3/c1-15-9-16(2)11-18(10-15)21(24)23-7-5-22(6-8-23)13-17-3-4-19-20(12-17)26-14-25-19/h3-4,9-12H,5-8,13-14H2,1-2H3
InChIKeyBDEDGFPJOLBCCM-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.99
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 1089296) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID1089296
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C21H24N2O3/c1-15-9-16(2)11-18(10-15)21(24)23-7-5-22(6-8-23)13-17-3-4-19-20(12-17)26-14-25-19/h3-4,9-12H,5-8,13-14H2,1-2H3
InChIKeyBDEDGFPJOLBCCM-UHFFFAOYSA-N
XLogP2.99
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone (CID 1089296) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is BDEDGFPJOLBCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-9-16(2)11-18(10-15)21(24)23-7-5-22(6-8-23)13-17-3-4-19-20(12-17)26-14-25-19/h3-4,9-12H,5-8,13-14H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 352.43 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 1089296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).