[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate

C22H24N4O3 — CID 9490700

IUPAC[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESCC(C)c1ccc(CCNC(=O)COC(=O)c2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C22H24N4O3/c1-16(2)18-5-3-17(4-6-18)11-12-24-21(27)13-29-22(28)19-7-9-20(10-8-19)26-15-23-14-25-26/h3-10,14-16H,11-13H2,1-2H3,(H,24,27)
InChIKeyZGZCSKDVCLNNCV-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.91
Rot. Bonds8

About [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 9490700) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID9490700
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESCC(C)c1ccc(CCNC(=O)COC(=O)c2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C22H24N4O3/c1-16(2)18-5-3-17(4-6-18)11-12-24-21(27)13-29-22(28)19-7-9-20(10-8-19)26-15-23-14-25-26/h3-10,14-16H,11-13H2,1-2H3,(H,24,27)
InChIKeyZGZCSKDVCLNNCV-UHFFFAOYSA-N
XLogP2.91
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-methoxybenzoate
CID 9011270
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 8938146
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969145
[2-(2-methoxyethylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2505375
2-(4-propan-2-ylphenoxy)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 25471828
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate
CID 9199295
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate
CID 8538238
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9483561
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 30702944
(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 7500799
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55531501

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate (CID 9490700) is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate is CC(C)c1ccc(CCNC(=O)COC(=O)c2ccc(-n3cncn3)cc2)cc1.
What is the InChIKey of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is ZGZCSKDVCLNNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-16(2)18-5-3-17(4-6-18)11-12-24-21(27)13-29-22(28)19-7-9-20(10-8-19)26-15-23-14-25-26/h3-10,14-16H,11-13H2,1-2H3,(H,24,27).
What are the key properties of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 392.46 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 9490700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).