[2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium

C18H19FN3O2+ — CID 9431380

IUPAC[2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2ccccc2C#N)cc1F
InChIInChI=1S/C18H18FN3O2/c1-22(11-13-7-8-17(24-2)15(19)9-13)12-18(23)21-16-6-4-3-5-14(16)10-20/h3-9H,11-12H2,1-2H3,(H,21,23)/p+1
InChIKeyKFUWHIHQTLSYNF-UHFFFAOYSA-O
MW328.37 g/mol
LogP1.36
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium

[2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium (PubChem CID 9431380) has the molecular formula C18H19FN3O2+ and a molecular weight of 328.37 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
PubChem CID9431380
Molecular FormulaC18H19FN3O2+
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2ccccc2C#N)cc1F
InChIInChI=1S/C18H18FN3O2/c1-22(11-13-7-8-17(24-2)15(19)9-13)12-18(23)21-16-6-4-3-5-14(16)10-20/h3-9H,11-12H2,1-2H3,(H,21,23)/p+1
InChIKeyKFUWHIHQTLSYNF-UHFFFAOYSA-O
XLogP1.36
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9431684
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432682
[2-(2-cyanoanilino)-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium
CID 2658737
[2-(2,4-dimethylanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9264991
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432073
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028520
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432476
(4-fluorophenyl)methyl-[2-(2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 7998678
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2-cyanophenyl)methyl]-methylazanium
CID 8793980
(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9291603
[2-(2-fluoroanilino)-2-oxoethyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-methylazanium
CID 9434510
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9222357

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium (CID 9431380) is [2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)CC(=O)Nc2ccccc2C#N)cc1F.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The InChIKey is KFUWHIHQTLSYNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18FN3O2/c1-22(11-13-7-8-17(24-2)15(19)9-13)12-18(23)21-16-6-4-3-5-14(16)10-20/h3-9H,11-12H2,1-2H3,(H,21,23)/p+1.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
[2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium has a molecular weight of 328.37 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9431380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).