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

C23H31N2O3+ — CID 9429180

IUPAC3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CC[NH+](Cc3ccccc3C)CC2)c1OC
InChIInChI=1S/C23H30N2O3/c1-18-7-4-5-8-20(18)17-24-13-15-25(16-14-24)22(26)12-11-19-9-6-10-21(27-2)23(19)28-3/h4-10H,11-17H2,1-3H3/p+1
InChIKeyYYEFMWBXICSVDR-UHFFFAOYSA-O
MW383.51 g/mol
LogP1.87
Rot. Bonds7

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

3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one (PubChem CID 9429180) has the molecular formula C23H31N2O3+ and a molecular weight of 383.51 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
PubChem CID9429180
Molecular FormulaC23H31N2O3+
Molecular Weight383.51 g/mol
Exact Mass383.23
IUPAC Name3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CC[NH+](Cc3ccccc3C)CC2)c1OC
InChIInChI=1S/C23H30N2O3/c1-18-7-4-5-8-20(18)17-24-13-15-25(16-14-24)22(26)12-11-19-9-6-10-21(27-2)23(19)28-3/h4-10H,11-17H2,1-3H3/p+1
InChIKeyYYEFMWBXICSVDR-UHFFFAOYSA-O
XLogP1.87
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9069724
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-methylbutan-1-one
CID 3325173
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
3-(2,3-dimethoxyphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 9118704
(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8641664
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one
CID 55716290
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
CID 2230762
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 8641621
2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4755372
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9162744

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one (CID 9429180) is 3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one is COc1cccc(CCC(=O)N2CC[NH+](Cc3ccccc3C)CC2)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
The InChIKey is YYEFMWBXICSVDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N2O3/c1-18-7-4-5-8-20(18)17-24-13-15-25(16-14-24)22(26)12-11-19-9-6-10-21(27-2)23(19)28-3/h4-10H,11-17H2,1-3H3/p+1.
What are the key properties of 3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one has a molecular weight of 383.51 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one is sourced from PubChem (CID 9429180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).