N-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide

C19H22N4O3 — CID 9115963

IUPACN-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCOc1ccc(OCCNC(=O)c2ccc3c(c2)nnn3CC)cc1
InChIInChI=1S/C19H22N4O3/c1-3-23-18-10-5-14(13-17(18)21-22-23)19(24)20-11-12-26-16-8-6-15(7-9-16)25-4-2/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,24)
InChIKeyQJEKUWKHTHBHIG-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.66
Rot. Bonds8

About N-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide

N-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide (PubChem CID 9115963) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide
PubChem CID9115963
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCOc1ccc(OCCNC(=O)c2ccc3c(c2)nnn3CC)cc1
InChIInChI=1S/C19H22N4O3/c1-3-23-18-10-5-14(13-17(18)21-22-23)19(24)20-11-12-26-16-8-6-15(7-9-16)25-4-2/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,24)
InChIKeyQJEKUWKHTHBHIG-UHFFFAOYSA-N
XLogP2.66
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide?
The IUPAC name of N-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide (CID 9115963) is N-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide is CCOc1ccc(OCCNC(=O)c2ccc3c(c2)nnn3CC)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide?
The InChIKey is QJEKUWKHTHBHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-23-18-10-5-14(13-17(18)21-22-23)19(24)20-11-12-26-16-8-6-15(7-9-16)25-4-2/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,24).
What are the key properties of N-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide?
N-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 9115963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).