[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium

C21H26N3O4+ — CID 8588109

IUPAC[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C21H25N3O4/c1-14-5-9-17(10-6-14)22-19(25)12-24(3)13-20(26)23-18-11-16(21(27)28-4)8-7-15(18)2/h5-11H,12-13H2,1-4H3,(H,22,25)(H,23,26)/p+1
InChIKeyZEFFUYKUJUPZTP-UHFFFAOYSA-O
MW384.46 g/mol
LogP1.18
Rot. Bonds7

About [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium

[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium (PubChem CID 8588109) has the molecular formula C21H26N3O4+ and a molecular weight of 384.46 g/mol. Its IUPAC name is [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
PubChem CID8588109
Molecular FormulaC21H26N3O4+
Molecular Weight384.46 g/mol
Exact Mass384.19
IUPAC Name[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C21H25N3O4/c1-14-5-9-17(10-6-14)22-19(25)12-24(3)13-20(26)23-18-11-16(21(27)28-4)8-7-15(18)2/h5-11H,12-13H2,1-4H3,(H,22,25)(H,23,26)/p+1
InChIKeyZEFFUYKUJUPZTP-UHFFFAOYSA-O
XLogP1.18
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9252776
[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339260
(4-fluorophenyl)methyl-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9251664
methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate
CID 166356105
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8559275
[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9250680
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl-[2-(3-methylanilino)-2-oxoethyl]-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8007094
[2-(2,5-dimethylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2714120
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2698061

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The IUPAC name of [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium (CID 8588109) is [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium is COC(=O)c1ccc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The InChIKey is ZEFFUYKUJUPZTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O4/c1-14-5-9-17(10-6-14)22-19(25)12-24(3)13-20(26)23-18-11-16(21(27)28-4)8-7-15(18)2/h5-11H,12-13H2,1-4H3,(H,22,25)(H,23,26)/p+1.
What are the key properties of [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium has a molecular weight of 384.46 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8588109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).