N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H18N4O3 — CID 3142179

IUPACN-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18N4O3/c1-14-11-18-19(25-26(24-18)16-5-3-2-4-6-16)13-17(14)23-22(27)15-7-8-20-21(12-15)29-10-9-28-20/h2-8,11-13H,9-10H2,1H3,(H,23,27)
InChIKeyCTKAZSYDZQMSDQ-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.75
Rot. Bonds3

About N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3142179) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3142179
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC NameN-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18N4O3/c1-14-11-18-19(25-26(24-18)16-5-3-2-4-6-16)13-17(14)23-22(27)15-7-8-20-21(12-15)29-10-9-28-20/h2-8,11-13H,9-10H2,1H3,(H,23,27)
InChIKeyCTKAZSYDZQMSDQ-UHFFFAOYSA-N
XLogP3.75
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2977283
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 1296893
3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1333387
3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1348241
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 110778003
N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-(2-methylpropoxy)benzamide
CID 17220342
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-phenylbenzamide
CID 23097353
4-[(2R)-butan-2-yl]oxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 29093987
3-fluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17162617
3-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)naphthalene-2-carboxamide
CID 1345807
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3,4-dimethylbenzamide
CID 1316133

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3142179) is N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is CTKAZSYDZQMSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-14-11-18-19(25-26(24-18)16-5-3-2-4-6-16)13-17(14)23-22(27)15-7-8-20-21(12-15)29-10-9-28-20/h2-8,11-13H,9-10H2,1H3,(H,23,27).
What are the key properties of N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3142179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).