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

C23H31N3O — CID 109004243

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone
SMILESCc1cccc(N2CCN(C(=O)CNc3ccccc3C(C)C)CC2)c1C
InChIInChI=1S/C23H31N3O/c1-17(2)20-9-5-6-10-21(20)24-16-23(27)26-14-12-25(13-15-26)22-11-7-8-18(3)19(22)4/h5-11,17,24H,12-16H2,1-4H3
InChIKeyBRLHFBNOOCORFE-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.19
Rot. Bonds5

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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone (PubChem CID 109004243) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone
PubChem CID109004243
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone
SMILESCc1cccc(N2CCN(C(=O)CNc3ccccc3C(C)C)CC2)c1C
InChIInChI=1S/C23H31N3O/c1-17(2)20-9-5-6-10-21(20)24-16-23(27)26-14-12-25(13-15-26)22-11-7-8-18(3)19(22)4/h5-11,17,24H,12-16H2,1-4H3
InChIKeyBRLHFBNOOCORFE-UHFFFAOYSA-N
XLogP4.19
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004217
N-(2,3-dimethylphenyl)-4-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113111919
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
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-6-propan-2-ylanilino)ethanone
CID 109004142
2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004267
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]ethanone
CID 109004303
N-(2-butan-2-ylphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108532341
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 8582689
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 109011710

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone (CID 109004243) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone is Cc1cccc(N2CCN(C(=O)CNc3ccccc3C(C)C)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone?
The InChIKey is BRLHFBNOOCORFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-17(2)20-9-5-6-10-21(20)24-16-23(27)26-14-12-25(13-15-26)22-11-7-8-18(3)19(22)4/h5-11,17,24H,12-16H2,1-4H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone has a molecular weight of 365.52 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone is sourced from PubChem (CID 109004243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).