[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate

C22H23N5O4 — CID 9490663

IUPAC[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H23N5O4/c1-15-5-4-6-16(2)21(15)25-19(28)11-26(3)20(29)12-31-22(30)17-7-9-18(10-8-17)27-14-23-13-24-27/h4-10,13-14H,11-12H2,1-3H3,(H,25,28)
InChIKeyUOJUZHGELIJGED-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.14
Rot. Bonds7

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 9490663) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID9490663
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H23N5O4/c1-15-5-4-6-16(2)21(15)25-19(28)11-26(3)20(29)12-31-22(30)17-7-9-18(10-8-17)27-14-23-13-24-27/h4-10,13-14H,11-12H2,1-3H3,(H,25,28)
InChIKeyUOJUZHGELIJGED-UHFFFAOYSA-N
XLogP2.14
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate with MolForge

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Related Compounds

N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 51192443
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198407
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290835
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347734
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 55473542
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate
CID 32934667
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-4-pyrazol-1-ylbenzamide
CID 78798770
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289378
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 55377471
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624897
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519354
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 18126088

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate (CID 9490663) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate is Cc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is UOJUZHGELIJGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-15-5-4-6-16(2)21(15)25-19(28)11-26(3)20(29)12-31-22(30)17-7-9-18(10-8-17)27-14-23-13-24-27/h4-10,13-14H,11-12H2,1-3H3,(H,25,28).
What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 421.46 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 9490663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).