[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium

C21H26FN2O2+ — CID 9168282

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1ccc(C[NH+](C)CC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H25FN2O2/c1-3-14-26-20-10-6-18(7-11-20)15-24(2)16-21(25)23-13-12-17-4-8-19(22)9-5-17/h3-11H,1,12-16H2,2H3,(H,23,25)/p+1
InChIKeyISXWJYPTTSBEFB-UHFFFAOYSA-O
MW357.45 g/mol
LogP1.76
Rot. Bonds10

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium (PubChem CID 9168282) has the molecular formula C21H26FN2O2+ and a molecular weight of 357.45 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
PubChem CID9168282
Molecular FormulaC21H26FN2O2+
Molecular Weight357.45 g/mol
Exact Mass357.20
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1ccc(C[NH+](C)CC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H25FN2O2/c1-3-14-26-20-10-6-18(7-11-20)15-24(2)16-21(25)23-13-12-17-4-8-19(22)9-5-17/h3-11H,1,12-16H2,2H3,(H,23,25)/p+1
InChIKeyISXWJYPTTSBEFB-UHFFFAOYSA-O
XLogP1.76
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168011
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168147
3-(4-fluorophenyl)-N-(4-prop-2-enoxyphenyl)propanamide
CID 100514728
(5-chloro-2-methoxyphenyl)methyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 9136574
2-(4-fluorophenoxy)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 110790579
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761118
4-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 110297665
cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8906875
3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 18107472
N-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)pentanamide
CID 110297832
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168237
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846555

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium (CID 9168282) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium is C=CCOc1ccc(C[NH+](C)CC(=O)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
The InChIKey is ISXWJYPTTSBEFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25FN2O2/c1-3-14-26-20-10-6-18(7-11-20)15-24(2)16-21(25)23-13-12-17-4-8-19(22)9-5-17/h3-11H,1,12-16H2,2H3,(H,23,25)/p+1.
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium has a molecular weight of 357.45 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium is sourced from PubChem (CID 9168282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).