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

C20H22N2O3 — CID 709823

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C20H22N2O3/c1-15-3-2-4-17(11-15)20(23)22-9-7-21(8-10-22)13-16-5-6-18-19(12-16)25-14-24-18/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyYLEAUZRUDYETMU-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.68
Rot. Bonds3

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylphenyl)methanone (PubChem CID 709823) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylphenyl)methanone
PubChem CID709823
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C20H22N2O3/c1-15-3-2-4-17(11-15)20(23)22-9-7-21(8-10-22)13-16-5-6-18-19(12-16)25-14-24-18/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyYLEAUZRUDYETMU-UHFFFAOYSA-N
XLogP2.68
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.68
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-methylphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylphenyl)methanone (CID 709823) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is YLEAUZRUDYETMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-15-3-2-4-17(11-15)20(23)22-9-7-21(8-10-22)13-16-5-6-18-19(12-16)25-14-24-18/h2-6,11-12H,7-10,13-14H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylphenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 338.41 g/mol, XLogP of 2.68, 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-methylphenyl)methanone is sourced from PubChem (CID 709823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).