N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

C21H36N4O2+2 — CID 8711910

IUPACN-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)N[C@@H](C)C(C)C)CC2)c1C
InChIInChI=1S/C21H34N4O2/c1-15(2)18(5)22-20(26)13-24-9-11-25(12-10-24)14-21(27)23-19-8-6-7-16(3)17(19)4/h6-8,15,18H,9-14H2,1-5H3,(H,22,26)(H,23,27)/p+2/t18-/m0/s1
InChIKeyUIRGWKRKKCUGOL-SFHVURJKSA-P
MW376.55 g/mol
LogP-0.81
Rot. Bonds7

About N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8711910) has the molecular formula C21H36N4O2+2 and a molecular weight of 376.55 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8711910
Molecular FormulaC21H36N4O2+2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)N[C@@H](C)C(C)C)CC2)c1C
InChIInChI=1S/C21H34N4O2/c1-15(2)18(5)22-20(26)13-24-9-11-25(12-10-24)14-21(27)23-19-8-6-7-16(3)17(19)4/h6-8,15,18H,9-14H2,1-5H3,(H,22,26)(H,23,27)/p+2/t18-/m0/s1
InChIKeyUIRGWKRKKCUGOL-SFHVURJKSA-P
XLogP-0.81
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 5-0.81
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-(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-propylacetamide
CID 9435238
2-[4-[2-[butyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 8694641
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-ethylphenyl)acetamide
CID 9435166
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
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 9435138
2-(2,3-dimethylanilino)-N-(3-methylbutan-2-yl)acetamide
CID 60683498
(2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
CID 9435262
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8694727

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (CID 8711910) is N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)N[C@@H](C)C(C)C)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is UIRGWKRKKCUGOL-SFHVURJKSA-P. The full InChI is InChI=1S/C21H34N4O2/c1-15(2)18(5)22-20(26)13-24-9-11-25(12-10-24)14-21(27)23-19-8-6-7-16(3)17(19)4/h6-8,15,18H,9-14H2,1-5H3,(H,22,26)(H,23,27)/p+2/t18-/m0/s1.
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 376.55 g/mol, XLogP of -0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8711910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).