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

C21H16N4O3 — CID 2206620

IUPACN-[2-(4-methylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1
InChIInChI=1S/C21H16N4O3/c1-13-2-6-16(7-3-13)25-23-17-8-5-15(11-18(17)24-25)22-21(26)14-4-9-19-20(10-14)28-12-27-19/h2-11H,12H2,1H3,(H,22,26)
InChIKeyRANZKYPKZMNPOH-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.71
Rot. Bonds3

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

N-[2-(4-methylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2206620) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID2206620
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC NameN-[2-(4-methylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1
InChIInChI=1S/C21H16N4O3/c1-13-2-6-16(7-3-13)25-23-17-8-5-15(11-18(17)24-25)22-21(26)14-4-9-19-20(10-14)28-12-27-19/h2-11H,12H2,1H3,(H,22,26)
InChIKeyRANZKYPKZMNPOH-UHFFFAOYSA-N
XLogP3.71
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Benzotriazol-1-yl-(3,4-dimethoxyphenyl)methanone
CID 743706
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-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 714299
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-2,1,3-benzothiadiazol-4-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2890586

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide (CID 2206620) is N-[2-(4-methylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RANZKYPKZMNPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-13-2-6-16(7-3-13)25-23-17-8-5-15(11-18(17)24-25)22-21(26)14-4-9-19-20(10-14)28-12-27-19/h2-11H,12H2,1H3,(H,22,26).
What are the key properties of N-[2-(4-methylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-methylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 372.38 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2206620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).