[2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium

C18H20N3O2+ — CID 8797849

IUPAC[2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
SMILESC[NH+](CCOc1ccccc1)CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H19N3O2/c1-21(11-12-23-17-5-3-2-4-6-17)14-18(22)20-16-9-7-15(13-19)8-10-16/h2-10H,11-12,14H2,1H3,(H,20,22)/p+1
InChIKeyPVXPNTMWQPCZTR-UHFFFAOYSA-O
MW310.38 g/mol
LogP1.09
Rot. Bonds7

About [2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium

[2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium (PubChem CID 8797849) has the molecular formula C18H20N3O2+ and a molecular weight of 310.38 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
PubChem CID8797849
Molecular FormulaC18H20N3O2+
Molecular Weight310.38 g/mol
Exact Mass310.16
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
SMILESC[NH+](CCOc1ccccc1)CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H19N3O2/c1-21(11-12-23-17-5-3-2-4-6-17)14-18(22)20-16-9-7-15(13-19)8-10-16/h2-10H,11-12,14H2,1H3,(H,20,22)/p+1
InChIKeyPVXPNTMWQPCZTR-UHFFFAOYSA-O
XLogP1.09
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-anilino-2-oxoethyl)-methyl-(2-phenoxyethyl)azanium
CID 8797715
2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9288880
2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9288825
2-(4-chlorophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9252388
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797642
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 2399979
[2-(2-methoxyanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797774
[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylphenoxy)ethyl]azanium
CID 9166416
methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-(2-phenoxyethyl)azanium
CID 8555496
methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium
CID 9197464
methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-(2-phenoxyethyl)azanium
CID 8797759
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8754906

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium (CID 8797849) is [2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium is C[NH+](CCOc1ccccc1)CC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
The InChIKey is PVXPNTMWQPCZTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3O2/c1-21(11-12-23-17-5-3-2-4-6-17)14-18(22)20-16-9-7-15(13-19)8-10-16/h2-10H,11-12,14H2,1H3,(H,20,22)/p+1.
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
[2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium has a molecular weight of 310.38 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium is sourced from PubChem (CID 8797849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).