[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium

C18H19ClN3O2+ — CID 8797642

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
SMILESC[NH+](CCOc1ccccc1)CC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C18H18ClN3O2/c1-22(9-10-24-16-5-3-2-4-6-16)13-18(23)21-17-11-15(19)8-7-14(17)12-20/h2-8,11H,9-10,13H2,1H3,(H,21,23)/p+1
InChIKeyKXDLEBVOMQWZJP-UHFFFAOYSA-O
MW344.82 g/mol
LogP1.74
Rot. Bonds7

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium (PubChem CID 8797642) has the molecular formula C18H19ClN3O2+ and a molecular weight of 344.82 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
PubChem CID8797642
Molecular FormulaC18H19ClN3O2+
Molecular Weight344.82 g/mol
Exact Mass344.12
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
SMILESC[NH+](CCOc1ccccc1)CC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C18H18ClN3O2/c1-22(9-10-24-16-5-3-2-4-6-16)13-18(23)21-17-11-15(19)8-7-14(17)12-20/h2-8,11H,9-10,13H2,1H3,(H,21,23)/p+1
InChIKeyKXDLEBVOMQWZJP-UHFFFAOYSA-O
XLogP1.74
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797663
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797925
[2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797849
methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium
CID 9197464
2-(4-chlorophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9252388
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658601
(2-anilino-2-oxoethyl)-methyl-(2-phenoxyethyl)azanium
CID 8797715
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797585
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
CID 9136464
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(2-methoxyanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797774
2-(4-chlorophenoxy)ethyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9252465

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium (CID 8797642) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium is C[NH+](CCOc1ccccc1)CC(=O)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
The InChIKey is KXDLEBVOMQWZJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClN3O2/c1-22(9-10-24-16-5-3-2-4-6-16)13-18(23)21-17-11-15(19)8-7-14(17)12-20/h2-8,11H,9-10,13H2,1H3,(H,21,23)/p+1.
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium has a molecular weight of 344.82 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium is sourced from PubChem (CID 8797642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).