[2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium

C21H29FN3O3+ — CID 8846302

IUPAC[2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
SMILESCOCCCn1c(C)cc(C(=O)C[NH+](C)CC(=O)Nc2cccc(F)c2)c1C
InChIInChI=1S/C21H28FN3O3/c1-15-11-19(16(2)25(15)9-6-10-28-4)20(26)13-24(3)14-21(27)23-18-8-5-7-17(22)12-18/h5,7-8,11-12H,6,9-10,13-14H2,1-4H3,(H,23,27)/p+1
InChIKeyDKFIQEYXSXJBNY-UHFFFAOYSA-O
MW390.48 g/mol
LogP1.62
Rot. Bonds10

About [2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium

[2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium (PubChem CID 8846302) has the molecular formula C21H29FN3O3+ and a molecular weight of 390.48 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
PubChem CID8846302
Molecular FormulaC21H29FN3O3+
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
SMILESCOCCCn1c(C)cc(C(=O)C[NH+](C)CC(=O)Nc2cccc(F)c2)c1C
InChIInChI=1S/C21H28FN3O3/c1-15-11-19(16(2)25(15)9-6-10-28-4)20(26)13-24(3)14-21(27)23-18-8-5-7-17(22)12-18/h5,7-8,11-12H,6,9-10,13-14H2,1-4H3,(H,23,27)/p+1
InChIKeyDKFIQEYXSXJBNY-UHFFFAOYSA-O
XLogP1.62
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8846186
[2-(4-chloroanilino)-2-oxoethyl]-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8815452
2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60601831
[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9250680
2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8690589
[2-(3-acetylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250573
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8846620
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]azanium
CID 8011340
[2-(2,4-difluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658603
[2-(2,5-dimethylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2714120
[2-(2-benzoylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250766
N-(3-fluorophenyl)-3-(3-methoxypropylamino)propanamide
CID 109015628

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium (CID 8846302) is [2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium is COCCCn1c(C)cc(C(=O)C[NH+](C)CC(=O)Nc2cccc(F)c2)c1C.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
The InChIKey is DKFIQEYXSXJBNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28FN3O3/c1-15-11-19(16(2)25(15)9-6-10-28-4)20(26)13-24(3)14-21(27)23-18-8-5-7-17(22)12-18/h5,7-8,11-12H,6,9-10,13-14H2,1-4H3,(H,23,27)/p+1.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
[2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium has a molecular weight of 390.48 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8846302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).