[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C28H27N5O4 — CID 46794980

IUPAC[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C(C)OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C28H27N5O4/c1-18-11-10-12-19(2)24(18)30-23(34)17-29-27(35)20(3)37-28(36)25-31-26(21-13-6-4-7-14-21)33(32-25)22-15-8-5-9-16-22/h4-16,20H,17H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyKROQOKYGEINOKS-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.85
Rot. Bonds8

About [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 46794980) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID46794980
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C(C)OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C28H27N5O4/c1-18-11-10-12-19(2)24(18)30-23(34)17-29-27(35)20(3)37-28(36)25-31-26(21-13-6-4-7-14-21)33(32-25)22-15-8-5-9-16-22/h4-16,20H,17H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyKROQOKYGEINOKS-UHFFFAOYSA-N
XLogP3.85
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2458718
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 7457580
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 31127005
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate
CID 55479081
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 40987393
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenoxypropanamide
CID 51140359
[1-(2-methylanilino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518065
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 43014773
[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 29407800
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 46789987
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55311410
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606581

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 46794980) is [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is Cc1cccc(C)c1NC(=O)CNC(=O)C(C)OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is KROQOKYGEINOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-18-11-10-12-19(2)24(18)30-23(34)17-29-27(35)20(3)37-28(36)25-31-26(21-13-6-4-7-14-21)33(32-25)22-15-8-5-9-16-22/h4-16,20H,17H2,1-3H3,(H,29,35)(H,30,34).
What are the key properties of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 497.56 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46794980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).