[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

C23H31FN3O2+ — CID 9133961

IUPAC[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)C[NH2+][C@@H](c1ccc(F)cc1)C(C)C
InChIInChI=1S/C23H30FN3O2/c1-15(2)22(18-9-11-19(24)12-10-18)25-13-21(29)27(5)14-20(28)26-23-16(3)7-6-8-17(23)4/h6-12,15,22,25H,13-14H2,1-5H3,(H,26,28)/p+1/t22-/m1/s1
InChIKeyXGDQUBNGEXAKLC-JOCHJYFZSA-O
MW400.52 g/mol
LogP2.80
Rot. Bonds8

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (PubChem CID 9133961) has the molecular formula C23H31FN3O2+ and a molecular weight of 400.52 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
PubChem CID9133961
Molecular FormulaC23H31FN3O2+
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)C[NH2+][C@@H](c1ccc(F)cc1)C(C)C
InChIInChI=1S/C23H30FN3O2/c1-15(2)22(18-9-11-19(24)12-10-18)25-13-21(29)27(5)14-20(28)26-23-16(3)7-6-8-17(23)4/h6-12,15,22,25H,13-14H2,1-5H3,(H,26,28)/p+1/t22-/m1/s1
InChIKeyXGDQUBNGEXAKLC-JOCHJYFZSA-O
XLogP2.80
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium with MolForge

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131551
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
CID 8598670
4-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbutanamide
CID 119267877
(3R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylbutanamide
CID 9437869
3-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbutanamide;hydrochloride
CID 119683128
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,5-difluoro-N-methylbenzamide
CID 31931546
[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992160
[(1R)-2-methyl-1-phenylpropyl]-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 9131757
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333376
(2-amino-2-oxoethyl)-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133208
2-[2-[4,4-bis(4-fluorophenyl)butyl-methylamino]ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride
CID 3042849
N-(2,6-dimethylphenyl)-2-[methyl-(2-phenylsulfanylacetyl)amino]acetamide
CID 26619662

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (CID 9133961) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.
What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is Cc1cccc(C)c1NC(=O)CN(C)C(=O)C[NH2+][C@@H](c1ccc(F)cc1)C(C)C.
What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The InChIKey is XGDQUBNGEXAKLC-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H30FN3O2/c1-15(2)22(18-9-11-19(24)12-10-18)25-13-21(29)27(5)14-20(28)26-23-16(3)7-6-8-17(23)4/h6-12,15,22,25H,13-14H2,1-5H3,(H,26,28)/p+1/t22-/m1/s1.
What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium has a molecular weight of 400.52 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is sourced from PubChem (CID 9133961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).