ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate

C23H25N5O4 — CID 53365898

IUPACethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2cccc(C)c2C)c1C
InChIInChI=1S/C23H25N5O4/c1-5-32-23(31)17-10-6-7-11-19(17)24-20(29)13-28-16(4)21(26-27-28)22(30)25-18-12-8-9-14(2)15(18)3/h6-12H,5,13H2,1-4H3,(H,24,29)(H,25,30)
InChIKeyXDYPOGIFWHUVOG-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.27
Rot. Bonds7

About ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate

ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate (PubChem CID 53365898) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
PubChem CID53365898
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Nameethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2cccc(C)c2C)c1C
InChIInChI=1S/C23H25N5O4/c1-5-32-23(31)17-10-6-7-11-19(17)24-20(29)13-28-16(4)21(26-27-28)22(30)25-18-12-8-9-14(2)15(18)3/h6-12H,5,13H2,1-4H3,(H,24,29)(H,25,30)
InChIKeyXDYPOGIFWHUVOG-UHFFFAOYSA-N
XLogP3.27
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
CID 53365892
1-[2-(2,5-difluoroanilino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365917
ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate
CID 94942232
1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365934
1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366120
5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide
CID 20923677
5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853818
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2425038
1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53366130
ethyl 2-[[2-[(2,3-dimethylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109141974
5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(3-fluorophenyl)triazole-4-carboxamide
CID 20853717
N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365974

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate (CID 53365898) is ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2cccc(C)c2C)c1C.
What is the InChIKey of ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate?
The InChIKey is XDYPOGIFWHUVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-5-32-23(31)17-10-6-7-11-19(17)24-20(29)13-28-16(4)21(26-27-28)22(30)25-18-12-8-9-14(2)15(18)3/h6-12H,5,13H2,1-4H3,(H,24,29)(H,25,30).
What are the key properties of ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate has a molecular weight of 435.48 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 53365898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).