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

C23H31ClN4O2+2 — CID 9435108

IUPACN-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)Nc3cccc(Cl)c3C)CC2)c1C
InChIInChI=1S/C23H29ClN4O2/c1-16-6-4-8-20(17(16)2)25-22(29)14-27-10-12-28(13-11-27)15-23(30)26-21-9-5-7-19(24)18(21)3/h4-9H,10-15H2,1-3H3,(H,25,29)(H,26,30)/p+2
InChIKeyMTWKWFQBAPUHGZ-UHFFFAOYSA-P
MW430.98 g/mol
LogP0.63
Rot. Bonds6

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

N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9435108) has the molecular formula C23H31ClN4O2+2 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9435108
Molecular FormulaC23H31ClN4O2+2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)Nc3cccc(Cl)c3C)CC2)c1C
InChIInChI=1S/C23H29ClN4O2/c1-16-6-4-8-20(17(16)2)25-22(29)14-27-10-12-28(13-11-27)15-23(30)26-21-9-5-7-19(24)18(21)3/h4-9H,10-15H2,1-3H3,(H,25,29)(H,26,30)/p+2
InChIKeyMTWKWFQBAPUHGZ-UHFFFAOYSA-P
XLogP0.63
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 50.63
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-(2-methylphenyl)acetamide
CID 9435104
N-(3-chloro-2-methylphenyl)-2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7165141
N-(3-chloro-2-methylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 6993865
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 9435238
N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 9028740
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-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9131013
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
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 9435138
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287833
2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 9033863

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (CID 9435108) is N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)Nc3cccc(Cl)c3C)CC2)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is MTWKWFQBAPUHGZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H29ClN4O2/c1-16-6-4-8-20(17(16)2)25-22(29)14-27-10-12-28(13-11-27)15-23(30)26-21-9-5-7-19(24)18(21)3/h4-9H,10-15H2,1-3H3,(H,25,29)(H,26,30)/p+2.
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 430.98 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9435108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).