N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide

C22H18N4O3 — CID 2212102

IUPACN-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1
InChIInChI=1S/C22H18N4O3/c1-2-14-3-7-17(8-4-14)26-24-18-9-6-16(12-19(18)25-26)23-22(27)15-5-10-20-21(11-15)29-13-28-20/h3-12H,2,13H2,1H3,(H,23,27)
InChIKeyCYEZBSNZLSNQJE-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.96
Rot. Bonds4

About N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2212102) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID2212102
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC NameN-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1
InChIInChI=1S/C22H18N4O3/c1-2-14-3-7-17(8-4-14)26-24-18-9-6-16(12-19(18)25-26)23-22(27)15-5-10-20-21(11-15)29-13-28-20/h3-12H,2,13H2,1H3,(H,23,27)
InChIKeyCYEZBSNZLSNQJE-UHFFFAOYSA-N
XLogP3.96
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-3-methylbenzamide
CID 21877611
N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide
CID 22978281
N-(2,1,3-benzothiadiazol-4-yl)-1,3-benzodioxole-5-carboxamide
CID 743082
N-2,1,3-benzothiadiazol-5-yl-1,3-benzodioxole-5-carboxamide
CID 773424
N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1115184
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide
CID 1123637
N-[2-(4-ethylphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-3,5-dimethoxybenzamide
CID 1256763
N-(2-phenyl-5-benzotriazolyl)-2,3-dihydro-1,4-benzodioxin-6-carboxamide
CID 1364199
N-(2-phenyl-2H-1,2,3-benzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 2208079
N-[m-(6-methoxy-3-pyridazinyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
CID 7593500
N-[2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide
CID 15991055
N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 2206620

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide (CID 2212102) is N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide is CCc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1.
What is the InChIKey of N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CYEZBSNZLSNQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-2-14-3-7-17(8-4-14)26-24-18-9-6-16(12-19(18)25-26)23-22(27)15-5-10-20-21(11-15)29-13-28-20/h3-12H,2,13H2,1H3,(H,23,27).
What are the key properties of N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2212102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).