[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium

C14H20F2N3O2+ — CID 9368960

IUPAC[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
SMILESCCCNC(=O)NC(=O)C[NH2+][C@@H](C)c1ccc(F)cc1F
InChIInChI=1S/C14H19F2N3O2/c1-3-6-17-14(21)19-13(20)8-18-9(2)11-5-4-10(15)7-12(11)16/h4-5,7,9,18H,3,6,8H2,1-2H3,(H2,17,19,20,21)/p+1/t9-/m0/s1
InChIKeyDUNRTEBHLGXCJG-VIFPVBQESA-O
MW300.33 g/mol
LogP0.82
Rot. Bonds6

About [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium

[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium (PubChem CID 9368960) has the molecular formula C14H20F2N3O2+ and a molecular weight of 300.33 g/mol. Its IUPAC name is [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
PubChem CID9368960
Molecular FormulaC14H20F2N3O2+
Molecular Weight300.33 g/mol
Exact Mass300.15
IUPAC Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
SMILESCCCNC(=O)NC(=O)C[NH2+][C@@H](C)c1ccc(F)cc1F
InChIInChI=1S/C14H19F2N3O2/c1-3-6-17-14(21)19-13(20)8-18-9(2)11-5-4-10(15)7-12(11)16/h4-5,7,9,18H,3,6,8H2,1-2H3,(H2,17,19,20,21)/p+1/t9-/m0/s1
InChIKeyDUNRTEBHLGXCJG-VIFPVBQESA-O
XLogP0.82
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9377247
[(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9396559
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8689088
2-(2,4-difluorophenyl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 27640774
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 9369197
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
CID 9369502
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium
CID 8688786
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9369639
2-[1-(2,4-difluorophenyl)ethylamino]-N-propylacetamide
CID 43401006
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]azanium
CID 9369566
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9369729
2-[1-(2,4-difluorophenyl)ethylamino]-N-propylpropanamide
CID 43226798

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
The IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium (CID 9368960) is [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium.
What is the SMILES notation for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
The canonical SMILES for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium is CCCNC(=O)NC(=O)C[NH2+][C@@H](C)c1ccc(F)cc1F.
What is the InChIKey of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
The InChIKey is DUNRTEBHLGXCJG-VIFPVBQESA-O. The full InChI is InChI=1S/C14H19F2N3O2/c1-3-6-17-14(21)19-13(20)8-18-9(2)11-5-4-10(15)7-12(11)16/h4-5,7,9,18H,3,6,8H2,1-2H3,(H2,17,19,20,21)/p+1/t9-/m0/s1.
What are the key properties of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium has a molecular weight of 300.33 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium is sourced from PubChem (CID 9368960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).