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

C23H32N4O2+2 — CID 9435104

IUPAC2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C23H30N4O2/c1-17-8-6-10-21(19(17)3)25-23(29)16-27-13-11-26(12-14-27)15-22(28)24-20-9-5-4-7-18(20)2/h4-10H,11-16H2,1-3H3,(H,24,28)(H,25,29)/p+2
InChIKeyQYULWXVLAGZWFB-UHFFFAOYSA-P
MW396.54 g/mol
LogP-0.03
Rot. Bonds6

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

2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 9435104) has the molecular formula C23H32N4O2+2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
PubChem CID9435104
Molecular FormulaC23H32N4O2+2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C23H30N4O2/c1-17-8-6-10-21(19(17)3)25-23(29)16-27-13-11-26(12-14-27)15-22(28)24-20-9-5-4-7-18(20)2/h4-10H,11-16H2,1-3H3,(H,24,28)(H,25,29)/p+2
InChIKeyQYULWXVLAGZWFB-UHFFFAOYSA-P
XLogP-0.03
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

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-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9131013
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-ethoxyphenyl)acetamide
CID 9435138
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711910
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8694727
N-cyclopentyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9118004
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide
CID 9435166
N-(2,3-dimethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2060925
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9435372
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9130970
N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8694504

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-methylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide (CID 9435104) is 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=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-methylphenyl)acetamide?
The InChIKey is QYULWXVLAGZWFB-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H30N4O2/c1-17-8-6-10-21(19(17)3)25-23(29)16-27-13-11-26(12-14-27)15-22(28)24-20-9-5-4-7-18(20)2/h4-10H,11-16H2,1-3H3,(H,24,28)(H,25,29)/p+2.
What are the key properties of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide?
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 396.54 g/mol, XLogP of -0.03, 6 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-methylphenyl)acetamide is sourced from PubChem (CID 9435104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).