1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone

C22H26N2O4 — CID 1082804

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C22H26N2O4/c1-16-3-4-17(2)20(11-16)26-14-22(25)24-9-7-23(8-10-24)13-18-5-6-19-21(12-18)28-15-27-19/h3-6,11-12H,7-10,13-15H2,1-2H3
InChIKeyPJJFGMJQPBTZAR-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.76
Rot. Bonds5

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

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone (PubChem CID 1082804) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
PubChem CID1082804
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C22H26N2O4/c1-16-3-4-17(2)20(11-16)26-14-22(25)24-9-7-23(8-10-24)13-18-5-6-19-21(12-18)28-15-27-19/h3-6,11-12H,7-10,13-15H2,1-2H3
InChIKeyPJJFGMJQPBTZAR-UHFFFAOYSA-N
XLogP2.76
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Fipexide
CID 3351
Fipexide hydrochloride
CID 161803
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CID 198798
Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(3-phenylallyl)-, (E)-
CID 792793
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine
CID 792761
Ethyl 4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinecarboxylate
CID 783485
N-[2-(1,3-benzodioxol-5-yl)-2-(morpholin-4-yl)ethyl]-2-methylpropanamide
CID 16810187
1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 670803
4-((4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)methyl)-7,8-dimethyl-2H-chromen-2-one
CID 2045080
2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-(2-fluorobenzyl)acetamide
CID 45217106
N-(1,3-benzodioxol-5-ylmethyl)-2-phenoxyacetamide
CID 652217
1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-(3,4-dimethylphenoxy)ethanone
CID 666490

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone (CID 1082804) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone is Cc1ccc(C)c(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone?
The InChIKey is PJJFGMJQPBTZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-16-3-4-17(2)20(11-16)26-14-22(25)24-9-7-23(8-10-24)13-18-5-6-19-21(12-18)28-15-27-19/h3-6,11-12H,7-10,13-15H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone has a molecular weight of 382.46 g/mol, XLogP of 2.76, 5 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-(2,5-dimethylphenoxy)ethanone is sourced from PubChem (CID 1082804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).