[2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium

C20H27ClN3O3+ — CID 8815452

IUPAC[2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
SMILESCOCCn1c(C)cc(C(=O)C[NH+](C)CC(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H26ClN3O3/c1-14-11-18(15(2)24(14)9-10-27-4)19(25)12-23(3)13-20(26)22-17-7-5-16(21)6-8-17/h5-8,11H,9-10,12-13H2,1-4H3,(H,22,26)/p+1
InChIKeyIRMDTYOPPCJCDY-UHFFFAOYSA-O
MW392.91 g/mol
LogP1.74
Rot. Bonds9

About [2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium

[2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium (PubChem CID 8815452) has the molecular formula C20H27ClN3O3+ and a molecular weight of 392.91 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
PubChem CID8815452
Molecular FormulaC20H27ClN3O3+
Molecular Weight392.91 g/mol
Exact Mass392.17
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
SMILESCOCCn1c(C)cc(C(=O)C[NH+](C)CC(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H26ClN3O3/c1-14-11-18(15(2)24(14)9-10-27-4)19(25)12-23(3)13-20(26)22-17-7-5-16(21)6-8-17/h5-8,11H,9-10,12-13H2,1-4H3,(H,22,26)/p+1
InChIKeyIRMDTYOPPCJCDY-UHFFFAOYSA-O
XLogP1.74
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8846302
[2-(4-chloroanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8815665
2-(2-bromo-4-chlorophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786445
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium
CID 8842758
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8846186
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7684376
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]benzoate
CID 3928712
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786851
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 8789823
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 2699212
[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylphenoxy)ethyl]azanium
CID 9166416
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622263

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium (CID 8815452) is [2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium is COCCn1c(C)cc(C(=O)C[NH+](C)CC(=O)Nc2ccc(Cl)cc2)c1C.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
The InChIKey is IRMDTYOPPCJCDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26ClN3O3/c1-14-11-18(15(2)24(14)9-10-27-4)19(25)12-23(3)13-20(26)22-17-7-5-16(21)6-8-17/h5-8,11H,9-10,12-13H2,1-4H3,(H,22,26)/p+1.
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
[2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium has a molecular weight of 392.91 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8815452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).