3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one

C24H33N2O5+ — CID 9069724

IUPAC3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
SMILESCOc1ccc(C[NH+]2CCN(C(=O)CCOc3ccccc3C)CC2)c(OC)c1OC
InChIInChI=1S/C24H32N2O5/c1-18-7-5-6-8-20(18)31-16-11-22(27)26-14-12-25(13-15-26)17-19-9-10-21(28-2)24(30-4)23(19)29-3/h5-10H,11-17H2,1-4H3/p+1
InChIKeyOYZMXWIZXZUEEE-UHFFFAOYSA-O
MW429.54 g/mol
LogP1.72
Rot. Bonds9

About 3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one

3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one (PubChem CID 9069724) has the molecular formula C24H33N2O5+ and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
PubChem CID9069724
Molecular FormulaC24H33N2O5+
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
SMILESCOc1ccc(C[NH+]2CCN(C(=O)CCOc3ccccc3C)CC2)c(OC)c1OC
InChIInChI=1S/C24H32N2O5/c1-18-7-5-6-8-20(18)31-16-11-22(27)26-14-12-25(13-15-26)17-19-9-10-21(28-2)24(30-4)23(19)29-3/h5-10H,11-17H2,1-4H3/p+1
InChIKeyOYZMXWIZXZUEEE-UHFFFAOYSA-O
XLogP1.72
TPSA61.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one 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

2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4755372
3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9429180
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-methylbutan-1-one
CID 3325173
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9318967
1-[3-(2-methylphenoxy)propanoyl]piperidin-4-one
CID 39361353
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
CID 9021946
3-amino-1-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]propan-1-one
CID 4740257
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 21174895
(4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9069817
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
The IUPAC name of 3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one (CID 9069724) is 3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one is COc1ccc(C[NH+]2CCN(C(=O)CCOc3ccccc3C)CC2)c(OC)c1OC.
What is the InChIKey of 3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
The InChIKey is OYZMXWIZXZUEEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32N2O5/c1-18-7-5-6-8-20(18)31-16-11-22(27)26-14-12-25(13-15-26)17-19-9-10-21(28-2)24(30-4)23(19)29-3/h5-10H,11-17H2,1-4H3/p+1.
What are the key properties of 3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one has a molecular weight of 429.54 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one is sourced from PubChem (CID 9069724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).