[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

C23H26N4O3 — CID 55503704

IUPAC[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCC(C)CC(NC(=O)COC(=O)c1ccc(Cn2cncn2)cc1)c1ccccc1
InChIInChI=1S/C23H26N4O3/c1-17(2)12-21(19-6-4-3-5-7-19)26-22(28)14-30-23(29)20-10-8-18(9-11-20)13-27-16-24-15-25-27/h3-11,15-17,21H,12-14H2,1-2H3,(H,26,28)
InChIKeyYVIRAVUDTUCDJY-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.39
Rot. Bonds9

About [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 55503704) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID55503704
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCC(C)CC(NC(=O)COC(=O)c1ccc(Cn2cncn2)cc1)c1ccccc1
InChIInChI=1S/C23H26N4O3/c1-17(2)12-21(19-6-4-3-5-7-19)26-22(28)14-30-23(29)20-10-8-18(9-11-20)13-27-16-24-15-25-27/h3-11,15-17,21H,12-14H2,1-2H3,(H,26,28)
InChIKeyYVIRAVUDTUCDJY-UHFFFAOYSA-N
XLogP3.39
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate with MolForge

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Related Compounds

[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18158280
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8511836
[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 8538167
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8533848
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141819
[2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55483961
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8513496
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 124738524
ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate
CID 42063924
4-O-[2-(1,2-diphenylethylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55373772
2-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94870263

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (CID 55503704) is [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is CC(C)CC(NC(=O)COC(=O)c1ccc(Cn2cncn2)cc1)c1ccccc1.
What is the InChIKey of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is YVIRAVUDTUCDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-17(2)12-21(19-6-4-3-5-7-19)26-22(28)14-30-23(29)20-10-8-18(9-11-20)13-27-16-24-15-25-27/h3-11,15-17,21H,12-14H2,1-2H3,(H,26,28).
What are the key properties of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 406.49 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 55503704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).