[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium

C21H27FN3O2+ — CID 8830128

About [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium

[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium (PubChem CID 8830128) 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-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
• PubChem CID: 8830128
• Molecular Formula: C21H27FN3O2+
• Molecular Weight: 372.46 g/mol
• Exact Mass: 372.21
• IUPAC Name: [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
• SMILES: CCc1ccc([C@@H]([NH2+]CC(=O)N(C)CC(=O)NC)c2cccc(F)c2)cc1
• InChI: InChI=1S/C21H26FN3O2/c1-4-15-8-10-16(11-9-15)21(17-6-5-7-18(22)12-17)24-13-20(27)25(3)14-19(26)23-2/h5-12,21,24H,4,13-14H2,1-3H3,(H,23,26)/p+1/t21-/m1/s1
• InChIKey: NJHJXBBXSYTRCX-OAQYLSRUSA-O
• XLogP: 1.25
• TPSA: 66.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.46
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium?

The IUPAC name of [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium (CID 8830128) is [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium.

What is the SMILES notation for [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium?

The canonical SMILES for [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium is CCc1ccc([C@@H]([NH2+]CC(=O)N(C)CC(=O)NC)c2cccc(F)c2)cc1.

What is the InChIKey of [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium?

The InChIKey is NJHJXBBXSYTRCX-OAQYLSRUSA-O. The full InChI is InChI=1S/C21H26FN3O2/c1-4-15-8-10-16(11-9-15)21(17-6-5-7-18(22)12-17)24-13-20(27)25(3)14-19(26)23-2/h5-12,21,24H,4,13-14H2,1-3H3,(H,23,26)/p+1/t21-/m1/s1.

What are the key properties of [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium?

[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium has a molecular weight of 372.46 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8830128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).