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

C22H26N2O5 — CID 6500006

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one
SMILESCOc1ccccc1OC(C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H26N2O5/c1-16(29-20-6-4-3-5-18(20)26-2)22(25)24-11-9-23(10-12-24)14-17-7-8-19-21(13-17)28-15-27-19/h3-8,13,16H,9-12,14-15H2,1-2H3
InChIKeyLURXBNYVSCGDQU-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.54
Rot. Bonds6

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

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one (PubChem CID 6500006) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one
PubChem CID6500006
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one
SMILESCOc1ccccc1OC(C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H26N2O5/c1-16(29-20-6-4-3-5-18(20)26-2)22(25)24-11-9-23(10-12-24)14-17-7-8-19-21(13-17)28-15-27-19/h3-8,13,16H,9-12,14-15H2,1-2H3
InChIKeyLURXBNYVSCGDQU-UHFFFAOYSA-N
XLogP2.54
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one (CID 6500006) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one is COc1ccccc1OC(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-methoxyphenoxy)propan-1-one?
The InChIKey is LURXBNYVSCGDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-16(29-20-6-4-3-5-18(20)26-2)22(25)24-11-9-23(10-12-24)14-17-7-8-19-21(13-17)28-15-27-19/h3-8,13,16H,9-12,14-15H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one has a molecular weight of 398.46 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one is sourced from PubChem (CID 6500006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).