[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium

C22H29FN3O2+ — CID 8830223

IUPAC[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
SMILESCCCNC(=O)CNC(=O)C[NH2+][C@@H](c1ccc(CC)cc1)c1cccc(F)c1
InChIInChI=1S/C22H28FN3O2/c1-3-12-24-20(27)14-25-21(28)15-26-22(18-6-5-7-19(23)13-18)17-10-8-16(4-2)9-11-17/h5-11,13,22,26H,3-4,12,14-15H2,1-2H3,(H,24,27)(H,25,28)/p+1/t22-/m0/s1
InChIKeyXFVUMKSFPRXWCM-QFIPXVFZSA-O
MW386.49 g/mol
LogP1.68
Rot. Bonds10

About [(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium

[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium (PubChem CID 8830223) has the molecular formula C22H29FN3O2+ and a molecular weight of 386.49 g/mol. Its IUPAC name is [(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium.

Molecular Properties

Compound Name[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
PubChem CID8830223
Molecular FormulaC22H29FN3O2+
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
SMILESCCCNC(=O)CNC(=O)C[NH2+][C@@H](c1ccc(CC)cc1)c1cccc(F)c1
InChIInChI=1S/C22H28FN3O2/c1-3-12-24-20(27)14-25-21(28)15-26-22(18-6-5-7-19(23)13-18)17-10-8-16(4-2)9-11-17/h5-11,13,22,26H,3-4,12,14-15H2,1-2H3,(H,24,27)(H,25,28)/p+1/t22-/m0/s1
InChIKeyXFVUMKSFPRXWCM-QFIPXVFZSA-O
XLogP1.68
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium with MolForge

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Related Compounds

benzhydryl-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8596519
[2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8719937
[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8720093
[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8641259
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8719920
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 8720126
[(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
[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-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8830344
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869201
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869195

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium?
The IUPAC name of [(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium (CID 8830223) is [(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium.
What is the SMILES notation for [(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium?
The canonical SMILES for [(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium is CCCNC(=O)CNC(=O)C[NH2+][C@@H](c1ccc(CC)cc1)c1cccc(F)c1.
What is the InChIKey of [(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium?
The InChIKey is XFVUMKSFPRXWCM-QFIPXVFZSA-O. The full InChI is InChI=1S/C22H28FN3O2/c1-3-12-24-20(27)14-25-21(28)15-26-22(18-6-5-7-19(23)13-18)17-10-8-16(4-2)9-11-17/h5-11,13,22,26H,3-4,12,14-15H2,1-2H3,(H,24,27)(H,25,28)/p+1/t22-/m0/s1.
What are the key properties of [(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium?
[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium has a molecular weight of 386.49 g/mol, XLogP of 1.68, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium is sourced from PubChem (CID 8830223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).