[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chlorophenyl)methanone

C19H19ClN2O3 — CID 1147593

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19ClN2O3/c20-16-4-2-1-3-15(16)19(23)22-9-7-21(8-10-22)12-14-5-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2
InChIKeyXBTMLTKISVDMIY-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.03
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chlorophenyl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chlorophenyl)methanone (PubChem CID 1147593) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chlorophenyl)methanone
PubChem CID1147593
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19ClN2O3/c20-16-4-2-1-3-15(16)19(23)22-9-7-21(8-10-22)12-14-5-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2
InChIKeyXBTMLTKISVDMIY-UHFFFAOYSA-N
XLogP3.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.03
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]-(2-chlorophenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chlorophenyl)methanone (CID 1147593) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chlorophenyl)methanone is O=C(c1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chlorophenyl)methanone?
The InChIKey is XBTMLTKISVDMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c20-16-4-2-1-3-15(16)19(23)22-9-7-21(8-10-22)12-14-5-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chlorophenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chlorophenyl)methanone has a molecular weight of 358.83 g/mol, XLogP of 3.03, 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]-(2-chlorophenyl)methanone is sourced from PubChem (CID 1147593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).