propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate

C19H20N4O3 — CID 9100473

IUPACpropan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate
SMILESCCn1nnc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)ccc21
InChIInChI=1S/C19H20N4O3/c1-4-23-17-10-7-14(11-16(17)21-22-23)18(24)20-15-8-5-13(6-9-15)19(25)26-12(2)3/h5-12H,4H2,1-3H3,(H,20,24)
InChIKeyOBTAZXLWCNLDHU-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.27
Rot. Bonds5

About propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate

propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate (PubChem CID 9100473) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate
PubChem CID9100473
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Namepropan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate
SMILESCCn1nnc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)ccc21
InChIInChI=1S/C19H20N4O3/c1-4-23-17-10-7-14(11-16(17)21-22-23)18(24)20-15-8-5-13(6-9-15)19(25)26-12(2)3/h5-12H,4H2,1-3H3,(H,20,24)
InChIKeyOBTAZXLWCNLDHU-UHFFFAOYSA-N
XLogP3.27
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate?
The IUPAC name of propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate (CID 9100473) is propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate is CCn1nnc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)ccc21.
What is the InChIKey of propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate?
The InChIKey is OBTAZXLWCNLDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-4-23-17-10-7-14(11-16(17)21-22-23)18(24)20-15-8-5-13(6-9-15)19(25)26-12(2)3/h5-12H,4H2,1-3H3,(H,20,24).
What are the key properties of propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate?
propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate has a molecular weight of 352.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 9100473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).