(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

C18H22FN2O+ — CID 8908190

IUPAC(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESCCc1ccc(C[NH+](C)CC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C18H21FN2O/c1-3-14-7-9-15(10-8-14)12-21(2)13-18(22)20-17-6-4-5-16(19)11-17/h4-11H,3,12-13H2,1-2H3,(H,20,22)/p+1
InChIKeyPTSRZKDXHWPZDH-UHFFFAOYSA-O
MW301.39 g/mol
LogP2.04
Rot. Bonds6

About (4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 8908190) has the molecular formula C18H22FN2O+ and a molecular weight of 301.39 g/mol. Its IUPAC name is (4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID8908190
Molecular FormulaC18H22FN2O+
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESCCc1ccc(C[NH+](C)CC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C18H21FN2O/c1-3-14-7-9-15(10-8-14)12-21(2)13-18(22)20-17-6-4-5-16(19)11-17/h4-11H,3,12-13H2,1-2H3,(H,20,22)/p+1
InChIKeyPTSRZKDXHWPZDH-UHFFFAOYSA-O
XLogP2.04
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123043
N-(4-ethylphenyl)-N'-(3-fluorophenyl)propanediamide
CID 108954059
[2-(3-ethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778311
[2-(3-acetylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250573
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433890
[2-(4-chloroanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8961750
[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9250680
[2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8908958
[2-(3-fluoroanilino)-2-oxoethyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-methylazanium
CID 9434514
[2-(2,4-difluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658603
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024743

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (CID 8908190) is (4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is CCc1ccc(C[NH+](C)CC(=O)Nc2cccc(F)c2)cc1.
What is the InChIKey of (4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is PTSRZKDXHWPZDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21FN2O/c1-3-14-7-9-15(10-8-14)12-21(2)13-18(22)20-17-6-4-5-16(19)11-17/h4-11H,3,12-13H2,1-2H3,(H,20,22)/p+1.
What are the key properties of (4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 301.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8908190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).