[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium

C18H19ClN3O2+ — CID 9222357

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
SMILESCOc1ccc(Cl)cc1NC(=O)C[NH+](C)Cc1ccc(C#N)cc1
InChIInChI=1S/C18H18ClN3O2/c1-22(11-14-5-3-13(10-20)4-6-14)12-18(23)21-16-9-15(19)7-8-17(16)24-2/h3-9H,11-12H2,1-2H3,(H,21,23)/p+1
InChIKeyJCNPNECOMDWSDW-UHFFFAOYSA-O
MW344.82 g/mol
LogP1.87
Rot. Bonds6

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium (PubChem CID 9222357) has the molecular formula C18H19ClN3O2+ and a molecular weight of 344.82 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
PubChem CID9222357
Molecular FormulaC18H19ClN3O2+
Molecular Weight344.82 g/mol
Exact Mass344.12
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
SMILESCOc1ccc(Cl)cc1NC(=O)C[NH+](C)Cc1ccc(C#N)cc1
InChIInChI=1S/C18H18ClN3O2/c1-22(11-14-5-3-13(10-20)4-6-14)12-18(23)21-16-9-15(19)7-8-17(16)24-2/h3-9H,11-12H2,1-2H3,(H,21,23)/p+1
InChIKeyJCNPNECOMDWSDW-UHFFFAOYSA-O
XLogP1.87
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2-cyanophenyl)methyl]-methylazanium
CID 8793980
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 2698245
[2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9166886
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432682
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698887
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
CID 9136464
N-(5-chloro-2-methoxyphenyl)-2-(4-cyanophenoxy)acetamide
CID 7503472
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2495726
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699474
(5-chloro-2-methoxyphenyl)methyl-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9136454
[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9003158

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium (CID 9222357) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium is COc1ccc(Cl)cc1NC(=O)C[NH+](C)Cc1ccc(C#N)cc1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium?
The InChIKey is JCNPNECOMDWSDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClN3O2/c1-22(11-14-5-3-13(10-20)4-6-14)12-18(23)21-16-9-15(19)7-8-17(16)24-2/h3-9H,11-12H2,1-2H3,(H,21,23)/p+1.
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium has a molecular weight of 344.82 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium is sourced from PubChem (CID 9222357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).