N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide

C21H26N4O3 — CID 8890851

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccc3c(c2)nnn3CC)cc1OCC
InChIInChI=1S/C21H26N4O3/c1-4-25-18-9-8-16(14-17(18)23-24-25)21(26)22-12-11-15-7-10-19(27-5-2)20(13-15)28-6-3/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,22,26)
InChIKeyWKCIXJSEWGKQOL-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.22
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide (PubChem CID 8890851) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
PubChem CID8890851
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccc3c(c2)nnn3CC)cc1OCC
InChIInChI=1S/C21H26N4O3/c1-4-25-18-9-8-16(14-17(18)23-24-25)21(26)22-12-11-15-7-10-19(27-5-2)20(13-15)28-6-3/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,22,26)
InChIKeyWKCIXJSEWGKQOL-UHFFFAOYSA-N
XLogP3.22
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide (CID 8890851) is N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide is CCOc1ccc(CCNC(=O)c2ccc3c(c2)nnn3CC)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide?
The InChIKey is WKCIXJSEWGKQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-4-25-18-9-8-16(14-17(18)23-24-25)21(26)22-12-11-15-7-10-19(27-5-2)20(13-15)28-6-3/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,22,26).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 8890851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).