1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone

C23H31N2O2+ — CID 8582652

IUPAC1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1C[NH+]1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H30N2O2/c1-5-27-23-10-9-20(19(4)26)15-21(23)16-24-11-13-25(14-12-24)22-8-6-7-17(2)18(22)3/h6-10,15H,5,11-14,16H2,1-4H3/p+1
InChIKeyRNOVPWIRNJBQJT-UHFFFAOYSA-O
MW367.51 g/mol
LogP2.81
Rot. Bonds6

About 1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone

1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone (PubChem CID 8582652) has the molecular formula C23H31N2O2+ and a molecular weight of 367.51 g/mol. Its IUPAC name is 1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone
PubChem CID8582652
Molecular FormulaC23H31N2O2+
Molecular Weight367.51 g/mol
Exact Mass367.24
IUPAC Name1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1C[NH+]1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H30N2O2/c1-5-27-23-10-9-20(19(4)26)15-21(23)16-24-11-13-25(14-12-24)22-8-6-7-17(2)18(22)3/h6-10,15H,5,11-14,16H2,1-4H3/p+1
InChIKeyRNOVPWIRNJBQJT-UHFFFAOYSA-O
XLogP2.81
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone 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

1-[4-ethoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]ethanone
CID 8686949
1-[4-ethoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethanone
CID 2450170
1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983046
1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42234256
1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8530457
1-(3-chloro-4-ethoxyphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 175667113
3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42185112
1-[4-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147514
4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7441146
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9460062

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone (CID 8582652) is 1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1C[NH+]1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone?
The InChIKey is RNOVPWIRNJBQJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N2O2/c1-5-27-23-10-9-20(19(4)26)15-21(23)16-24-11-13-25(14-12-24)22-8-6-7-17(2)18(22)3/h6-10,15H,5,11-14,16H2,1-4H3/p+1.
What are the key properties of 1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone?
1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone has a molecular weight of 367.51 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 8582652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).