(4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium

C21H28FN2O+ — CID 8516007

IUPAC(4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@H](C(=O)Nc1ccccc1F)[NH+](C)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27FN2O/c1-15(20(25)23-19-9-7-6-8-18(19)22)24(5)14-16-10-12-17(13-11-16)21(2,3)4/h6-13,15H,14H2,1-5H3,(H,23,25)/p+1/t15-/m1/s1
InChIKeyVUWLDCVHYBDQEJ-OAHLLOKOSA-O
MW343.47 g/mol
LogP3.17
Rot. Bonds5

About (4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium

(4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8516007) has the molecular formula C21H28FN2O+ and a molecular weight of 343.47 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
PubChem CID8516007
Molecular FormulaC21H28FN2O+
Molecular Weight343.47 g/mol
Exact Mass343.22
IUPAC Name(4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@H](C(=O)Nc1ccccc1F)[NH+](C)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27FN2O/c1-15(20(25)23-19-9-7-6-8-18(19)22)24(5)14-16-10-12-17(13-11-16)21(2,3)4/h6-13,15H,14H2,1-5H3,(H,23,25)/p+1/t15-/m1/s1
InChIKeyVUWLDCVHYBDQEJ-OAHLLOKOSA-O
XLogP3.17
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8517814
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methyl-[(2-methylphenyl)methyl]azanium
CID 2443661
(2-bromophenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8515487
benzyl-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274668
methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8517438
[2-(cyclopropylamino)-2-oxoethyl]-[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9053228
(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9034558
benzyl-[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274685
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8517771
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123805
N-(4-tert-butylphenyl)-N'-(2-fluorophenyl)propanediamide
CID 108954690
benzyl-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274622

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of (4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium (CID 8516007) is (4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for (4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for (4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium is C[C@H](C(=O)Nc1ccccc1F)[NH+](C)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is VUWLDCVHYBDQEJ-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H27FN2O/c1-15(20(25)23-19-9-7-6-8-18(19)22)24(5)14-16-10-12-17(13-11-16)21(2,3)4/h6-13,15H,14H2,1-5H3,(H,23,25)/p+1/t15-/m1/s1.
What are the key properties of (4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium?
(4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 343.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8516007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).