N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide

C23H20N4O3 — CID 53111501

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
SMILESCc1ccc(Cn2nnc3cc(C(=O)Nc4ccc5c(c4)OCCO5)ccc32)cc1
InChIInChI=1S/C23H20N4O3/c1-15-2-4-16(5-3-15)14-27-20-8-6-17(12-19(20)25-26-27)23(28)24-18-7-9-21-22(13-18)30-11-10-29-21/h2-9,12-13H,10-11,14H2,1H3,(H,24,28)
InChIKeyGFCJAMVQXLKFHT-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.81
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide (PubChem CID 53111501) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
PubChem CID53111501
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
SMILESCc1ccc(Cn2nnc3cc(C(=O)Nc4ccc5c(c4)OCCO5)ccc32)cc1
InChIInChI=1S/C23H20N4O3/c1-15-2-4-16(5-3-15)14-27-20-8-6-17(12-19(20)25-26-27)23(28)24-18-7-9-21-22(13-18)30-11-10-29-21/h2-9,12-13H,10-11,14H2,1H3,(H,24,28)
InChIKeyGFCJAMVQXLKFHT-UHFFFAOYSA-N
XLogP3.81
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111510
N-(2,5-dimethylphenyl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111478
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-cyclopentyl-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111456
N-(4-acetylphenyl)-1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111154
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-methylphenyl)pyridine-2,4-dicarboxamide
CID 109091385
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256322
N-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111468
ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate
CID 53111407
N-(3,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)benzotriazole-5-carboxamide
CID 53180108
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide
CID 18108018
4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 40988460

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide (CID 53111501) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide is Cc1ccc(Cn2nnc3cc(C(=O)Nc4ccc5c(c4)OCCO5)ccc32)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide?
The InChIKey is GFCJAMVQXLKFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-15-2-4-16(5-3-15)14-27-20-8-6-17(12-19(20)25-26-27)23(28)24-18-7-9-21-22(13-18)30-11-10-29-21/h2-9,12-13H,10-11,14H2,1H3,(H,24,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 53111501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).