[2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium

C17H16Cl2N3O+ — CID 2698653

IUPAC[2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(C#N)cc1)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C17H15Cl2N3O/c1-22(10-13-3-2-4-15(18)17(13)19)11-16(23)21-14-7-5-12(9-20)6-8-14/h2-8H,10-11H2,1H3,(H,21,23)/p+1
InChIKeyAOQGSSBJNZJPSK-UHFFFAOYSA-O
MW349.24 g/mol
LogP2.52
Rot. Bonds5

About [2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium

[2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium (PubChem CID 2698653) has the molecular formula C17H16Cl2N3O+ and a molecular weight of 349.24 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium
PubChem CID2698653
Molecular FormulaC17H16Cl2N3O+
Molecular Weight349.24 g/mol
Exact Mass348.07
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(C#N)cc1)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C17H15Cl2N3O/c1-22(10-13-3-2-4-15(18)17(13)19)11-16(23)21-14-7-5-12(9-20)6-8-14/h2-8H,10-11H2,1H3,(H,21,23)/p+1
InChIKeyAOQGSSBJNZJPSK-UHFFFAOYSA-O
XLogP2.52
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2,3-dichlorophenyl)methyl-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9039568
[2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9166886
(2,3-dichlorophenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9039683
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium
CID 8678630
(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-acetylanilino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 9057793
[2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797849
[2-(4-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 9197307
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium
CID 2658151
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8964028

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium (CID 2698653) is [2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(C#N)cc1)Cc1cccc(Cl)c1Cl.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium?
The InChIKey is AOQGSSBJNZJPSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15Cl2N3O/c1-22(10-13-3-2-4-15(18)17(13)19)11-16(23)21-14-7-5-12(9-20)6-8-14/h2-8H,10-11H2,1H3,(H,21,23)/p+1.
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium?
[2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium has a molecular weight of 349.24 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium is sourced from PubChem (CID 2698653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).