1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone

C21H24N2O4 — CID 110638157

IUPAC1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
SMILESCc1ccc(OCCN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H24N2O4/c1-16-2-5-18(6-3-16)25-13-12-22-8-10-23(11-9-22)21(24)17-4-7-19-20(14-17)27-15-26-19/h2-7,14H,8-13,15H2,1H3
InChIKeyFVLQFEHVISXGJT-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.56
Rot. Bonds5

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

1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone (PubChem CID 110638157) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
PubChem CID110638157
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
SMILESCc1ccc(OCCN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H24N2O4/c1-16-2-5-18(6-3-16)25-13-12-22-8-10-23(11-9-22)21(24)17-4-7-19-20(14-17)27-15-26-19/h2-7,14H,8-13,15H2,1H3
InChIKeyFVLQFEHVISXGJT-UHFFFAOYSA-N
XLogP2.56
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-fluorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638138
(3-chlorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638153
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121035129
[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110638166
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 36886354
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-methylphenoxy)phenyl]methanone
CID 58990175
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17105175
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 27846448

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone (CID 110638157) is 1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone is Cc1ccc(OCCN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone?
The InChIKey is FVLQFEHVISXGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-16-2-5-18(6-3-16)25-13-12-22-8-10-23(11-9-22)21(24)17-4-7-19-20(14-17)27-15-26-19/h2-7,14H,8-13,15H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone has a molecular weight of 368.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 110638157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).