[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

C21H27FN3O3+ — CID 8846620

IUPAC[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESCOCCN(Cc1ccccc1)C(=O)C[NH+](C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C21H26FN3O3/c1-24(15-20(26)23-19-10-6-9-18(22)13-19)16-21(27)25(11-12-28-2)14-17-7-4-3-5-8-17/h3-10,13H,11-12,14-16H2,1-2H3,(H,23,26)/p+1
InChIKeyBYTAQNQXSKVVRK-UHFFFAOYSA-O
MW388.46 g/mol
LogP0.95
Rot. Bonds10

About [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 8846620) has the molecular formula C21H27FN3O3+ and a molecular weight of 388.46 g/mol. Its IUPAC name is [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID8846620
Molecular FormulaC21H27FN3O3+
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESCOCCN(Cc1ccccc1)C(=O)C[NH+](C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C21H26FN3O3/c1-24(15-20(26)23-19-10-6-9-18(22)13-19)16-21(27)25(11-12-28-2)14-17-7-4-3-5-8-17/h3-10,13H,11-12,14-16H2,1-2H3,(H,23,26)/p+1
InChIKeyBYTAQNQXSKVVRK-UHFFFAOYSA-O
XLogP0.95
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250367
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8846623
N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4662279
[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9250680
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250391
[2-(3-acetylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250573
N-benzyl-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 78781458
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190
[2-(2,4-difluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658603
[2-(3-fluoroanilino)-2-oxoethyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-methylazanium
CID 9434514
[2-(2-benzoylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250766
[2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8846302

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (CID 8846620) is [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is COCCN(Cc1ccccc1)C(=O)C[NH+](C)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is BYTAQNQXSKVVRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26FN3O3/c1-24(15-20(26)23-19-10-6-9-18(22)13-19)16-21(27)25(11-12-28-2)14-17-7-4-3-5-8-17/h3-10,13H,11-12,14-16H2,1-2H3,(H,23,26)/p+1.
What are the key properties of [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 388.46 g/mol, XLogP of 0.95, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8846620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).