[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

C19H20FN4O2+ — CID 9040901

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H19FN4O2/c1-24(13-19(26)23-17-8-4-15(20)5-9-17)12-18(25)22-16-6-2-14(3-7-16)10-11-21/h2-9H,10,12-13H2,1H3,(H,22,25)(H,23,26)/p+1
InChIKeyJXOYTEUWKINDNR-UHFFFAOYSA-O
MW355.39 g/mol
LogP0.98
Rot. Bonds7

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

[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9040901) has the molecular formula C19H20FN4O2+ and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9040901
Molecular FormulaC19H20FN4O2+
Molecular Weight355.39 g/mol
Exact Mass355.16
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H19FN4O2/c1-24(13-19(26)23-17-8-4-15(20)5-9-17)12-18(25)22-16-6-2-14(3-7-16)10-11-21/h2-9H,10,12-13H2,1H3,(H,22,25)(H,23,26)/p+1
InChIKeyJXOYTEUWKINDNR-UHFFFAOYSA-O
XLogP0.98
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430
[2-(4-fluoroanilino)-2-oxoethyl]-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylazanium
CID 9253030
(E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193784
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9252800
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222927
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
CID 7999133
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253555
N-[4-(cyanomethyl)phenyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 35707657
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
N-[4-(cyanomethyl)phenyl]-3,3,3-trifluoropropanamide
CID 60731315

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9040901) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is JXOYTEUWKINDNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19FN4O2/c1-24(13-19(26)23-17-8-4-15(20)5-9-17)12-18(25)22-16-6-2-14(3-7-16)10-11-21/h2-9H,10,12-13H2,1H3,(H,22,25)(H,23,26)/p+1.
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 355.39 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9040901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).