[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium

C18H18Cl2N3O2+ — CID 9136464

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)CC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C18H17Cl2N3O2/c1-23(10-13-7-14(19)5-6-17(13)25-2)11-18(24)22-16-8-15(20)4-3-12(16)9-21/h3-8H,10-11H2,1-2H3,(H,22,24)/p+1
InChIKeyMFMWMLUMROKZSQ-UHFFFAOYSA-O
MW379.27 g/mol
LogP2.53
Rot. Bonds6

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium (PubChem CID 9136464) has the molecular formula C18H18Cl2N3O2+ and a molecular weight of 379.27 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
PubChem CID9136464
Molecular FormulaC18H18Cl2N3O2+
Molecular Weight379.27 g/mol
Exact Mass378.08
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)CC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C18H17Cl2N3O2/c1-23(10-13-7-14(19)5-6-17(13)25-2)11-18(24)22-16-8-15(20)4-3-12(16)9-21/h3-8H,10-11H2,1-2H3,(H,22,24)/p+1
InChIKeyMFMWMLUMROKZSQ-UHFFFAOYSA-O
XLogP2.53
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium with MolForge

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2-cyanophenyl)methyl]-methylazanium
CID 8793980
(5-chloro-2-methoxyphenyl)methyl-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9136454
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9222357
[2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
CID 9136506
(5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9136510
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699474
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 9136710
(5-chloro-2-methoxyphenyl)methyl-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9136538
(5-chloro-2-methoxyphenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8556790
(5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium
CID 9136837
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797642
[2-(4-chloroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 9040057

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium (CID 9136464) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium is COc1ccc(Cl)cc1C[NH+](C)CC(=O)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium?
The InChIKey is MFMWMLUMROKZSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17Cl2N3O2/c1-23(10-13-7-14(19)5-6-17(13)25-2)11-18(24)22-16-8-15(20)4-3-12(16)9-21/h3-8H,10-11H2,1-2H3,(H,22,24)/p+1.
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium has a molecular weight of 379.27 g/mol, XLogP of 2.53, 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-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9136464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).