2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide

C25H36N4O2+2 — CID 8694727

IUPAC2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
SMILESCc1ccccc1CCNC(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C25H34N4O2/c1-19-8-6-10-23(21(19)3)27-25(31)18-29-15-13-28(14-16-29)17-24(30)26-12-11-22-9-5-4-7-20(22)2/h4-10H,11-18H2,1-3H3,(H,26,30)(H,27,31)/p+2
InChIKeyRYQIYWJUGXAEGD-UHFFFAOYSA-P
MW424.59 g/mol
LogP-0.31
Rot. Bonds8

About 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide

2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide (PubChem CID 8694727) has the molecular formula C25H36N4O2+2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
PubChem CID8694727
Molecular FormulaC25H36N4O2+2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
SMILESCc1ccccc1CCNC(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C25H34N4O2/c1-19-8-6-10-23(21(19)3)27-25(31)18-29-15-13-28(14-16-29)17-24(30)26-12-11-22-9-5-4-7-20(22)2/h4-10H,11-18H2,1-3H3,(H,26,30)(H,27,31)/p+2
InChIKeyRYQIYWJUGXAEGD-UHFFFAOYSA-P
XLogP-0.31
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 9435238
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9435372
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9435200
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 9435138
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9435126
N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8549729
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711910
N-(2-ethylphenyl)-2-[[2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]acetamide
CID 8596337
N-cyclopentyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9118004
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9131013

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide (CID 8694727) is 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide is Cc1ccccc1CCNC(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(C)c2C)CC1.
What is the InChIKey of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide?
The InChIKey is RYQIYWJUGXAEGD-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H34N4O2/c1-19-8-6-10-23(21(19)3)27-25(31)18-29-15-13-28(14-16-29)17-24(30)26-12-11-22-9-5-4-7-20(22)2/h4-10H,11-18H2,1-3H3,(H,26,30)(H,27,31)/p+2.
What are the key properties of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide?
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide has a molecular weight of 424.59 g/mol, XLogP of -0.31, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 8694727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).