2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

C22H29N3O3 — CID 109004267

IUPAC2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(NCC(=O)N2CCN(c3cccc(C)c3C)CC2)c(OC)c1
InChIInChI=1S/C22H29N3O3/c1-16-6-5-7-20(17(16)2)24-10-12-25(13-11-24)22(26)15-23-19-9-8-18(27-3)14-21(19)28-4/h5-9,14,23H,10-13,15H2,1-4H3
InChIKeyKNPFIJCDKWADFV-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.08
Rot. Bonds6

About 2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (PubChem CID 109004267) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
PubChem CID109004267
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(NCC(=O)N2CCN(c3cccc(C)c3C)CC2)c(OC)c1
InChIInChI=1S/C22H29N3O3/c1-16-6-5-7-20(17(16)2)24-10-12-25(13-11-24)22(26)15-23-19-9-8-18(27-3)14-21(19)28-4/h5-9,14,23H,10-13,15H2,1-4H3
InChIKeyKNPFIJCDKWADFV-UHFFFAOYSA-N
XLogP3.08
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methylamino]ethanone
CID 108998529
2-[(3,4-dimethoxyphenyl)methylamino]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109003043
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone
CID 109004243
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]ethanone
CID 109004303
2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004217
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-1-one
CID 2509747
2-(2,5-dimethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109004130
3-(3,5-dimethoxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 40708471
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 17404196
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 110687151
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 17471283

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (CID 109004267) is 2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is COc1ccc(NCC(=O)N2CCN(c3cccc(C)c3C)CC2)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The InChIKey is KNPFIJCDKWADFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-16-6-5-7-20(17(16)2)24-10-12-25(13-11-24)22(26)15-23-19-9-8-18(27-3)14-21(19)28-4/h5-9,14,23H,10-13,15H2,1-4H3.
What are the key properties of 2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone has a molecular weight of 383.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 109004267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).