[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate

C21H22N4O4 — CID 46624208

IUPAC[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2nn(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C21H22N4O4/c1-4-28-18-12-10-16(11-13-18)22-20(26)15(3)29-21(27)19-14(2)23-25(24-19)17-8-6-5-7-9-17/h5-13,15H,4H2,1-3H3,(H,22,26)
InChIKeyVQJWYQNIIACIOR-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.16
Rot. Bonds7

About [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate (PubChem CID 46624208) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate
PubChem CID46624208
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2nn(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C21H22N4O4/c1-4-28-18-12-10-16(11-13-18)22-20(26)15(3)29-21(27)19-14(2)23-25(24-19)17-8-6-5-7-9-17/h5-13,15H,4H2,1-3H3,(H,22,26)
InChIKeyVQJWYQNIIACIOR-UHFFFAOYSA-N
XLogP3.16
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8950182
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 43015341
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735716
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735714
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 46618709
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000063
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate
CID 24519182
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 55553169
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate?
The IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate (CID 46624208) is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate.
What is the SMILES notation for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate?
The canonical SMILES for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate is CCOc1ccc(NC(=O)C(C)OC(=O)c2nn(-c3ccccc3)nc2C)cc1.
What is the InChIKey of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate?
The InChIKey is VQJWYQNIIACIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-28-18-12-10-16(11-13-18)22-20(26)15(3)29-21(27)19-14(2)23-25(24-19)17-8-6-5-7-9-17/h5-13,15H,4H2,1-3H3,(H,22,26).
What are the key properties of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate?
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 46624208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).