[2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium

C20H25F2N2O+ — CID 9376285

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccc(C(C)(C)C)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H24F2N2O/c1-13(14-5-10-17(21)18(22)11-14)23-12-19(25)24-16-8-6-15(7-9-16)20(2,3)4/h5-11,13,23H,12H2,1-4H3,(H,24,25)/p+1/t13-/m0/s1
InChIKeyQEJJAHLFOMJYHX-ZDUSSCGKSA-O
MW347.43 g/mol
LogP3.53
Rot. Bonds5

About [2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium

[2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium (PubChem CID 9376285) has the molecular formula C20H25F2N2O+ and a molecular weight of 347.43 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
PubChem CID9376285
Molecular FormulaC20H25F2N2O+
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccc(C(C)(C)C)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H24F2N2O/c1-13(14-5-10-17(21)18(22)11-14)23-12-19(25)24-16-8-6-15(7-9-16)20(2,3)4/h5-11,13,23H,12H2,1-4H3,(H,24,25)/p+1/t13-/m0/s1
InChIKeyQEJJAHLFOMJYHX-ZDUSSCGKSA-O
XLogP3.53
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium
CID 9376531
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8638737
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-ethoxyanilino)-2-oxoethyl]azanium
CID 9376801
N-(4-tert-butylphenyl)-2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376286
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9044003
[2-(dibenzofuran-2-ylamino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 8710645
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376397
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 8638826
[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-(3-chlorophenyl)ethyl]azanium
CID 9331163
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9375590
[(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 9377059
[2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376303

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium (CID 9376285) is [2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1ccc(C(C)(C)C)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
The InChIKey is QEJJAHLFOMJYHX-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H24F2N2O/c1-13(14-5-10-17(21)18(22)11-14)23-12-19(25)24-16-8-6-15(7-9-16)20(2,3)4/h5-11,13,23H,12H2,1-4H3,(H,24,25)/p+1/t13-/m0/s1.
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
[2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium has a molecular weight of 347.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 9376285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).