[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C20H25FN3O2+ — CID 9125699

IUPAC[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCCN(C(=O)C[NH+](C)Cc1ccc(C(=O)NC)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H24FN3O2/c1-4-24(18-11-9-17(21)10-12-18)19(25)14-23(3)13-15-5-7-16(8-6-15)20(26)22-2/h5-12H,4,13-14H2,1-3H3,(H,22,26)/p+1
InChIKeyFHLBWELOKIWGDF-UHFFFAOYSA-O
MW358.44 g/mol
LogP1.25
Rot. Bonds7

About [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9125699) has the molecular formula C20H25FN3O2+ and a molecular weight of 358.44 g/mol. Its IUPAC name is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9125699
Molecular FormulaC20H25FN3O2+
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCCN(C(=O)C[NH+](C)Cc1ccc(C(=O)NC)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H24FN3O2/c1-4-24(18-11-9-17(21)10-12-18)19(25)14-23(3)13-15-5-7-16(8-6-15)20(26)22-2/h5-12H,4,13-14H2,1-3H3,(H,22,26)/p+1
InChIKeyFHLBWELOKIWGDF-UHFFFAOYSA-O
XLogP1.25
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 9125465
(4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123291
(2-ethoxyphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124262
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9125160
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123043
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]azanium
CID 9125100
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9125165
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium
CID 9003026
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-(2-methylpropylamino)-2-oxoethyl]azanium
CID 9123060
4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 37214883
[2-(diethylamino)-2-oxoethyl]-methyl-[[4-(phenylcarbamoyl)phenyl]methyl]azanium
CID 8692818
[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124286

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9125699) is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CCN(C(=O)C[NH+](C)Cc1ccc(C(=O)NC)cc1)c1ccc(F)cc1.
What is the InChIKey of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is FHLBWELOKIWGDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24FN3O2/c1-4-24(18-11-9-17(21)10-12-18)19(25)14-23(3)13-15-5-7-16(8-6-15)20(26)22-2/h5-12H,4,13-14H2,1-3H3,(H,22,26)/p+1.
What are the key properties of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 358.44 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9125699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).