[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium

C18H23ClN3O2+ — CID 8842758

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium
SMILESCc1cc(C(=O)C[NH+](C)CC(=O)Nc2ccccc2Cl)c(C)n1C
InChIInChI=1S/C18H22ClN3O2/c1-12-9-14(13(2)22(12)4)17(23)10-21(3)11-18(24)20-16-8-6-5-7-15(16)19/h5-9H,10-11H2,1-4H3,(H,20,24)/p+1
InChIKeyKKGFKPJYFAKKAO-UHFFFAOYSA-O
MW348.85 g/mol
LogP1.63
Rot. Bonds6

About [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium

[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium (PubChem CID 8842758) has the molecular formula C18H23ClN3O2+ and a molecular weight of 348.85 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium
PubChem CID8842758
Molecular FormulaC18H23ClN3O2+
Molecular Weight348.85 g/mol
Exact Mass348.15
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium
SMILESCc1cc(C(=O)C[NH+](C)CC(=O)Nc2ccccc2Cl)c(C)n1C
InChIInChI=1S/C18H22ClN3O2/c1-12-9-14(13(2)22(12)4)17(23)10-21(3)11-18(24)20-16-8-6-5-7-15(16)19/h5-9H,10-11H2,1-4H3,(H,20,24)/p+1
InChIKeyKKGFKPJYFAKKAO-UHFFFAOYSA-O
XLogP1.63
TPSA55.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium with MolForge

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2698061
[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037855
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9036328
[2-(2-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2714090
2-acetamidoethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium
CID 8843577
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8843903
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9036523
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 9304035
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylazanium
CID 9254777
[2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8815452
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylazanium
CID 8793630
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8843970

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium (CID 8842758) is [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium is Cc1cc(C(=O)C[NH+](C)CC(=O)Nc2ccccc2Cl)c(C)n1C.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium?
The InChIKey is KKGFKPJYFAKKAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22ClN3O2/c1-12-9-14(13(2)22(12)4)17(23)10-21(3)11-18(24)20-16-8-6-5-7-15(16)19/h5-9H,10-11H2,1-4H3,(H,20,24)/p+1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium?
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium has a molecular weight of 348.85 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium is sourced from PubChem (CID 8842758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).