[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium

C21H27FN3O2+ — CID 8720126

IUPAC[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)NC(=O)NC(C)C)c2cccc(F)c2)cc1
InChIInChI=1S/C21H26FN3O2/c1-4-15-8-10-16(11-9-15)20(17-6-5-7-18(22)12-17)23-13-19(26)25-21(27)24-14(2)3/h5-12,14,20,23H,4,13H2,1-3H3,(H2,24,25,26,27)/p+1/t20-/m1/s1
InChIKeyPTWQDZMXCNREIR-HXUWFJFHSA-O
MW372.46 g/mol
LogP2.28
Rot. Bonds7

About [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium

[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium (PubChem CID 8720126) has the molecular formula C21H27FN3O2+ and a molecular weight of 372.46 g/mol. Its IUPAC name is [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium.

Molecular Properties

Compound Name[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
PubChem CID8720126
Molecular FormulaC21H27FN3O2+
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)NC(=O)NC(C)C)c2cccc(F)c2)cc1
InChIInChI=1S/C21H26FN3O2/c1-4-15-8-10-16(11-9-15)20(17-6-5-7-18(22)12-17)23-13-19(26)25-21(27)24-14(2)3/h5-12,14,20,23H,4,13H2,1-3H3,(H2,24,25,26,27)/p+1/t20-/m1/s1
InChIKeyPTWQDZMXCNREIR-HXUWFJFHSA-O
XLogP2.28
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8720093
[2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8719937
benzhydryl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 8545371
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8719920
[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8830223
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8720072
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8830328
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8830128
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8830344
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8830016
1-[1-(3-fluorophenyl)ethyl]-3-propan-2-ylurea
CID 47015065
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
CID 8720424

Frequently Asked Questions

What is the IUPAC name of [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium?
The IUPAC name of [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium (CID 8720126) is [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium.
What is the SMILES notation for [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium?
The canonical SMILES for [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium is CCc1ccc([C@@H]([NH2+]CC(=O)NC(=O)NC(C)C)c2cccc(F)c2)cc1.
What is the InChIKey of [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium?
The InChIKey is PTWQDZMXCNREIR-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H26FN3O2/c1-4-15-8-10-16(11-9-15)20(17-6-5-7-18(22)12-17)23-13-19(26)25-21(27)24-14(2)3/h5-12,14,20,23H,4,13H2,1-3H3,(H2,24,25,26,27)/p+1/t20-/m1/s1.
What are the key properties of [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium?
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium has a molecular weight of 372.46 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium is sourced from PubChem (CID 8720126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).