cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium

C22H28FN2O4+ — CID 8906925

IUPACcyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium
SMILESCOc1cc(CNC(=O)C[NH+](Cc2ccc(F)cc2)C2CC2)cc(OC)c1OC
InChIInChI=1S/C22H27FN2O4/c1-27-19-10-16(11-20(28-2)22(19)29-3)12-24-21(26)14-25(18-8-9-18)13-15-4-6-17(23)7-5-15/h4-7,10-11,18H,8-9,12-14H2,1-3H3,(H,24,26)/p+1
InChIKeyDGFOFPAKFXJGEJ-UHFFFAOYSA-O
MW403.47 g/mol
LogP1.72
Rot. Bonds10

About cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium

cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium (PubChem CID 8906925) has the molecular formula C22H28FN2O4+ and a molecular weight of 403.47 g/mol. Its IUPAC name is cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium
PubChem CID8906925
Molecular FormulaC22H28FN2O4+
Molecular Weight403.47 g/mol
Exact Mass403.20
IUPAC Namecyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium
SMILESCOc1cc(CNC(=O)C[NH+](Cc2ccc(F)cc2)C2CC2)cc(OC)c1OC
InChIInChI=1S/C22H27FN2O4/c1-27-19-10-16(11-20(28-2)22(19)29-3)12-24-21(26)14-25(18-8-9-18)13-15-4-6-17(23)7-5-15/h4-7,10-11,18H,8-9,12-14H2,1-3H3,(H,24,26)/p+1
InChIKeyDGFOFPAKFXJGEJ-UHFFFAOYSA-O
XLogP1.72
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[(4-fluorophenyl)methyl]-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]azanium
CID 8872618
2-(4-fluorophenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9012523
cyclohexyl-[(4-fluorophenyl)methyl]-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 9300267
4-(4-fluorophenyl)-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 9483235
cyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8872593
cyclopropyl-[(4-fluorophenyl)methyl]-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8905597
[2-(4-acetamidoanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8905025
2-(N-ethyl-4-fluoroanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 55446177
cyclopropyl-[2-(4-ethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8872573
cyclopropyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8905345
cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8906875
cyclopropyl-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium
CID 8770287

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium?
The IUPAC name of cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium (CID 8906925) is cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium.
What is the SMILES notation for cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium?
The canonical SMILES for cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium is COc1cc(CNC(=O)C[NH+](Cc2ccc(F)cc2)C2CC2)cc(OC)c1OC.
What is the InChIKey of cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium?
The InChIKey is DGFOFPAKFXJGEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27FN2O4/c1-27-19-10-16(11-20(28-2)22(19)29-3)12-24-21(26)14-25(18-8-9-18)13-15-4-6-17(23)7-5-15/h4-7,10-11,18H,8-9,12-14H2,1-3H3,(H,24,26)/p+1.
What are the key properties of cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium?
cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium has a molecular weight of 403.47 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium is sourced from PubChem (CID 8906925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).