ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate

C19H20N4O3 — CID 53051718

IUPACethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate
SMILESCCCn1nnc2cc(C(=O)Nc3cccc(C(=O)OCC)c3)ccc21
InChIInChI=1S/C19H20N4O3/c1-3-10-23-17-9-8-13(12-16(17)21-22-23)18(24)20-15-7-5-6-14(11-15)19(25)26-4-2/h5-9,11-12H,3-4,10H2,1-2H3,(H,20,24)
InChIKeyYWBGVIPPARTPLM-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.27
Rot. Bonds6

About ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate

ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate (PubChem CID 53051718) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate
PubChem CID53051718
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Nameethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate
SMILESCCCn1nnc2cc(C(=O)Nc3cccc(C(=O)OCC)c3)ccc21
InChIInChI=1S/C19H20N4O3/c1-3-10-23-17-9-8-13(12-16(17)21-22-23)18(24)20-15-7-5-6-14(11-15)19(25)26-4-2/h5-9,11-12H,3-4,10H2,1-2H3,(H,20,24)
InChIKeyYWBGVIPPARTPLM-UHFFFAOYSA-N
XLogP3.27
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate
CID 53111407
N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051706
N-(3-carbamoylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 22110318
ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
CID 91811951
N-(2-ethylphenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051719
ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate
CID 4913004
N-(2-fluorophenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051721
methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53121135
ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate
CID 53064394
ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
CID 2233373
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate (CID 53051718) is ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate is CCCn1nnc2cc(C(=O)Nc3cccc(C(=O)OCC)c3)ccc21.
What is the InChIKey of ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate?
The InChIKey is YWBGVIPPARTPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-3-10-23-17-9-8-13(12-16(17)21-22-23)18(24)20-15-7-5-6-14(11-15)19(25)26-4-2/h5-9,11-12H,3-4,10H2,1-2H3,(H,20,24).
What are the key properties of ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate?
ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate has a molecular weight of 352.39 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 53051718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).