[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium

C23H31FN3O3+ — CID 9349399

IUPAC[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C[NH+](CC)Cc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C23H30FN3O3/c1-5-26(15-17-8-13-21(30-4)20(24)14-17)16-22(28)25-19-11-9-18(10-12-19)23(29)27(6-2)7-3/h8-14H,5-7,15-16H2,1-4H3,(H,25,28)/p+1
InChIKeyDYYPYCNPISVGEI-UHFFFAOYSA-O
MW416.52 g/mol
LogP2.36
Rot. Bonds10

About [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium (PubChem CID 9349399) has the molecular formula C23H31FN3O3+ and a molecular weight of 416.52 g/mol. Its IUPAC name is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
PubChem CID9349399
Molecular FormulaC23H31FN3O3+
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C[NH+](CC)Cc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C23H30FN3O3/c1-5-26(15-17-8-13-21(30-4)20(24)14-17)16-22(28)25-19-11-9-18(10-12-19)23(29)27(6-2)7-3/h8-14H,5-7,15-16H2,1-4H3,(H,25,28)/p+1
InChIKeyDYYPYCNPISVGEI-UHFFFAOYSA-O
XLogP2.36
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 9349101
ethyl-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349411
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8912321
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9349147
ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349287
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]azanium
CID 9349205
ethyl-[2-(ethylamino)-2-oxoethyl]-[2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-2-oxoethyl]azanium
CID 8682973
[2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349145
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 9349183
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 9433372
[2-(2,3-dichloroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349163
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 8912391

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium (CID 9349399) is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The canonical SMILES for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium is CCN(CC)C(=O)c1ccc(NC(=O)C[NH+](CC)Cc2ccc(OC)c(F)c2)cc1.
What is the InChIKey of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The InChIKey is DYYPYCNPISVGEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30FN3O3/c1-5-26(15-17-8-13-21(30-4)20(24)14-17)16-22(28)25-19-11-9-18(10-12-19)23(29)27(6-2)7-3/h8-14H,5-7,15-16H2,1-4H3,(H,25,28)/p+1.
What are the key properties of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium has a molecular weight of 416.52 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 9349399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).