[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

C22H28FN4O3+ — CID 9250391

IUPAC[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C[NH+](C)CC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C22H27FN4O3/c1-4-27(5-2)22(30)16-9-11-18(12-10-16)24-20(28)14-26(3)15-21(29)25-19-8-6-7-17(23)13-19/h6-13H,4-5,14-15H2,1-3H3,(H,24,28)(H,25,29)/p+1
InChIKeySHOAQEABXLOIFX-UHFFFAOYSA-O
MW415.49 g/mol
LogP1.40
Rot. Bonds9

About [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9250391) has the molecular formula C22H28FN4O3+ and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9250391
Molecular FormulaC22H28FN4O3+
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C[NH+](C)CC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C22H27FN4O3/c1-4-27(5-2)22(30)16-9-11-18(12-10-16)24-20(28)14-26(3)15-21(29)25-19-8-6-7-17(23)13-19/h6-13H,4-5,14-15H2,1-3H3,(H,24,28)(H,25,29)/p+1
InChIKeySHOAQEABXLOIFX-UHFFFAOYSA-O
XLogP1.40
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9250680
[2-(3-acetylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250573
benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium
CID 8900908
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]azanium
CID 8011340
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8780652
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190
1-N-(3-fluorophenyl)-4-N,4-N-dipropylbenzene-1,4-dicarboxamide
CID 109049096
[2-(2,4-difluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658603
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198941
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250786
N,N-diethyl-4-[(3-fluorophenyl)sulfamoyl]benzamide
CID 47946318
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8846623

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9250391) is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is CCN(CC)C(=O)c1ccc(NC(=O)C[NH+](C)CC(=O)Nc2cccc(F)c2)cc1.
What is the InChIKey of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is SHOAQEABXLOIFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27FN4O3/c1-4-27(5-2)22(30)16-9-11-18(12-10-16)24-20(28)14-26(3)15-21(29)25-19-8-6-7-17(23)13-19/h6-13H,4-5,14-15H2,1-3H3,(H,24,28)(H,25,29)/p+1.
What are the key properties of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 415.49 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9250391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).