[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium

C21H27FN3O2+ — CID 9039158

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
SMILESCCC[NH+](CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccccc1C
InChIInChI=1S/C21H26FN3O2/c1-3-12-25(15-21(27)24-19-7-5-4-6-16(19)2)14-20(26)23-13-17-8-10-18(22)11-9-17/h4-11H,3,12-15H2,1-2H3,(H,23,26)(H,24,27)/p+1
InChIKeyNHTSQPIDQOEICJ-UHFFFAOYSA-O
MW372.46 g/mol
LogP1.68
Rot. Bonds9

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium (PubChem CID 9039158) has the molecular formula C21H27FN3O2+ and a molecular weight of 372.46 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
PubChem CID9039158
Molecular FormulaC21H27FN3O2+
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
SMILESCCC[NH+](CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccccc1C
InChIInChI=1S/C21H26FN3O2/c1-3-12-25(15-21(27)24-19-7-5-4-6-16(19)2)14-20(26)23-13-17-8-10-18(22)11-9-17/h4-11H,3,12-15H2,1-2H3,(H,23,26)(H,24,27)/p+1
InChIKeyNHTSQPIDQOEICJ-UHFFFAOYSA-O
XLogP1.68
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl]-[2-(3-methylbutylamino)-2-oxoethyl]-propylazanium
CID 8810025
[2-(2-acetylanilino)-2-oxoethyl]-ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]azanium
CID 8010680
[2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-propylazanium
CID 9038856
[2-(cyclohexylmethylamino)-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
CID 8809985
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
CID 8810031
ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-oxo-2-(4-phenylanilino)ethyl]azanium
CID 9465124
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
CID 9038373
N-(4-fluorophenyl)-N'-(2-methylphenyl)propanediamide
CID 108952924
N-(2,3-dimethylphenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 24604792
[2-(2-methylanilino)-2-oxoethyl]-[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-propylazanium
CID 9348062
N-[2-(4-fluorophenyl)ethyl]-2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]acetamide
CID 9039149
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium
CID 8780465

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium (CID 9039158) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium is CCC[NH+](CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccccc1C.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?
The InChIKey is NHTSQPIDQOEICJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26FN3O2/c1-3-12-25(15-21(27)24-19-7-5-4-6-16(19)2)14-20(26)23-13-17-8-10-18(22)11-9-17/h4-11H,3,12-15H2,1-2H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium has a molecular weight of 372.46 g/mol, XLogP of 1.68, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium is sourced from PubChem (CID 9039158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).