[2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium

C17H17ClN3O+ — CID 9166886

IUPAC[2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H16ClN3O/c1-21(11-14-4-2-13(10-19)3-5-14)12-17(22)20-16-8-6-15(18)7-9-16/h2-9H,11-12H2,1H3,(H,20,22)/p+1
InChIKeyNWXXELTYLVGQDO-UHFFFAOYSA-O
MW314.80 g/mol
LogP1.87
Rot. Bonds5

About [2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium

[2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium (PubChem CID 9166886) has the molecular formula C17H17ClN3O+ and a molecular weight of 314.80 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
PubChem CID9166886
Molecular FormulaC17H17ClN3O+
Molecular Weight314.80 g/mol
Exact Mass314.11
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H16ClN3O/c1-21(11-14-4-2-13(10-19)3-5-14)12-17(22)20-16-8-6-15(18)7-9-16/h2-9H,11-12H2,1H3,(H,20,22)/p+1
InChIKeyNWXXELTYLVGQDO-UHFFFAOYSA-O
XLogP1.87
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium with MolForge

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9222357
[2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium
CID 2698653
(3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588703
[2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433840
[2-(3-cyanoanilino)-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium
CID 9251576
[2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028568
[2-(4-chloroanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8961750
1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8745956
[2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 9167380
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
(3,4-dichlorophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2714126

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium (CID 9166886) is [2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(Cl)cc1)Cc1ccc(C#N)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium?
The InChIKey is NWXXELTYLVGQDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16ClN3O/c1-21(11-14-4-2-13(10-19)3-5-14)12-17(22)20-16-8-6-15(18)7-9-16/h2-9H,11-12H2,1H3,(H,20,22)/p+1.
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium?
[2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium has a molecular weight of 314.80 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium is sourced from PubChem (CID 9166886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).