[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium

C22H30N3O4+ — CID 9288108

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(CNC(=O)C[NH+](C)CC(=O)Nc2cccc(C)c2C)cc1OC
InChIInChI=1S/C22H29N3O4/c1-15-7-6-8-18(16(15)2)24-22(27)14-25(3)13-21(26)23-12-17-9-10-19(28-4)20(11-17)29-5/h6-11H,12-14H2,1-5H3,(H,23,26)(H,24,27)/p+1
InChIKeyYAXSXZCLPTUUEV-UHFFFAOYSA-O
MW400.50 g/mol
LogP1.09
Rot. Bonds9

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 9288108) has the molecular formula C22H30N3O4+ and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
PubChem CID9288108
Molecular FormulaC22H30N3O4+
Molecular Weight400.50 g/mol
Exact Mass400.22
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(CNC(=O)C[NH+](C)CC(=O)Nc2cccc(C)c2C)cc1OC
InChIInChI=1S/C22H29N3O4/c1-15-7-6-8-18(16(15)2)24-22(27)14-25(3)13-21(26)23-12-17-9-10-19(28-4)20(11-17)29-5/h6-11H,12-14H2,1-5H3,(H,23,26)(H,24,27)/p+1
InChIKeyYAXSXZCLPTUUEV-UHFFFAOYSA-O
XLogP1.09
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N'-(2,3-dimethylphenyl)oxamide
CID 108985884
[2-(2,3-dimethylanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2656783
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432476
3-(3,4-dimethoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]propanamide
CID 26660572
N-[(3,4-dimethoxyphenyl)methyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide
CID 55432537
(4,5-dimethoxy-2-methylphenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8551992
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968949
2-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 9058226
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylazanium
CID 9287855
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287839
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8711968
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9288101

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium (CID 9288108) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium is COc1ccc(CNC(=O)C[NH+](C)CC(=O)Nc2cccc(C)c2C)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is YAXSXZCLPTUUEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O4/c1-15-7-6-8-18(16(15)2)24-22(27)14-25(3)13-21(26)23-12-17-9-10-19(28-4)20(11-17)29-5/h6-11H,12-14H2,1-5H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 400.50 g/mol, XLogP of 1.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9288108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).