[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium

C21H27ClN3O4+ — CID 8788847

IUPAC[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)N(C)CC(=O)Nc2cc(Cl)ccc2OC)c1
InChIInChI=1S/C21H26ClN3O4/c1-24(12-15-6-5-7-17(10-15)28-3)14-21(27)25(2)13-20(26)23-18-11-16(22)8-9-19(18)29-4/h5-11H,12-14H2,1-4H3,(H,23,26)/p+1
InChIKeyQKBGPXAKMYCKOX-UHFFFAOYSA-O
MW420.92 g/mol
LogP1.47
Rot. Bonds9

About [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium

[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium (PubChem CID 8788847) has the molecular formula C21H27ClN3O4+ and a molecular weight of 420.92 g/mol. Its IUPAC name is [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
PubChem CID8788847
Molecular FormulaC21H27ClN3O4+
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC Name[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)N(C)CC(=O)Nc2cc(Cl)ccc2OC)c1
InChIInChI=1S/C21H26ClN3O4/c1-24(12-15-6-5-7-17(10-15)28-3)14-21(27)25(2)13-20(26)23-18-11-16(22)8-9-19(18)29-4/h5-11H,12-14H2,1-4H3,(H,23,26)/p+1
InChIKeyQKBGPXAKMYCKOX-UHFFFAOYSA-O
XLogP1.47
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium with MolForge

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 2698245
(5-chloro-2-methoxyphenyl)methyl-[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylazanium
CID 9137199
N-(5-chloro-2-methoxyphenyl)-2-[[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]acetamide
CID 9222315
[2-[benzyl(methyl)amino]-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222371
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[(3-methoxyphenyl)methoxy]-N-methylpropanamide
CID 55687000
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 8501233
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylazanium
CID 9222316
2-[[2-[benzyl(ethyl)amino]acetyl]-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 8563570
2-(N-acetyl-3-methoxyanilino)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113173418
N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]-methylamino]acetamide
CID 8501332
[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] propanoate
CID 9014966
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9222357

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium (CID 8788847) is [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium is COc1cccc(C[NH+](C)CC(=O)N(C)CC(=O)Nc2cc(Cl)ccc2OC)c1.
What is the InChIKey of [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The InChIKey is QKBGPXAKMYCKOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN3O4/c1-24(12-15-6-5-7-17(10-15)28-3)14-21(27)25(2)13-20(26)23-18-11-16(22)8-9-19(18)29-4/h5-11H,12-14H2,1-4H3,(H,23,26)/p+1.
What are the key properties of [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium has a molecular weight of 420.92 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8788847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).