[2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

C25H36N4O2+2 — CID 8558610

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCc1cccc(C[NH+]2CCN(C(=O)C[NH+](C)CC(=O)Nc3cc(C)cc(C)c3)CC2)c1
InChIInChI=1S/C25H34N4O2/c1-19-6-5-7-22(13-19)16-28-8-10-29(11-9-28)25(31)18-27(4)17-24(30)26-23-14-20(2)12-21(3)15-23/h5-7,12-15H,8-11,16-18H2,1-4H3,(H,26,30)/p+2
InChIKeySBKWXZZYIYAGDH-UHFFFAOYSA-P
MW424.59 g/mol
LogP-0.01
Rot. Bonds7

About [2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

[2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (PubChem CID 8558610) has the molecular formula C25H36N4O2+2 and a molecular weight of 424.59 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
PubChem CID8558610
Molecular FormulaC25H36N4O2+2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCc1cccc(C[NH+]2CCN(C(=O)C[NH+](C)CC(=O)Nc3cc(C)cc(C)c3)CC2)c1
InChIInChI=1S/C25H34N4O2/c1-19-6-5-7-22(13-19)16-28-8-10-29(11-9-28)25(31)18-27(4)17-24(30)26-23-14-20(2)12-21(3)15-23/h5-7,12-15H,8-11,16-18H2,1-4H3,(H,26,30)/p+2
InChIKeySBKWXZZYIYAGDH-UHFFFAOYSA-P
XLogP-0.01
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8558656
methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8810437
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
[2-(2-ethylanilino)-2-oxoethyl]-methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8789359
N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9163568
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)acetamide
CID 11839743
N-(4-acetamidophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9293180
N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 9105902
methyl-[2-(3-methylanilino)-2-oxoethyl]-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8007094
N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9167772
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8910937

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (CID 8558610) is [2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is Cc1cccc(C[NH+]2CCN(C(=O)C[NH+](C)CC(=O)Nc3cc(C)cc(C)c3)CC2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The InChIKey is SBKWXZZYIYAGDH-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H34N4O2/c1-19-6-5-7-22(13-19)16-28-8-10-29(11-9-28)25(31)18-27(4)17-24(30)26-23-14-20(2)12-21(3)15-23/h5-7,12-15H,8-11,16-18H2,1-4H3,(H,26,30)/p+2.
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
[2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium has a molecular weight of 424.59 g/mol, XLogP of -0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8558610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).