N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide

C21H22N4O3 — CID 46969370

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide
SMILESCc1cn(CC(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C21H22N4O3/c1-15-13-25(24-23-15)14-21(26)22-18(11-16-5-3-2-4-6-16)17-7-8-19-20(12-17)28-10-9-27-19/h2-8,12-13,18H,9-11,14H2,1H3,(H,22,26)
InChIKeyOMLGMYAUNULVRO-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.46
Rot. Bonds6

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide (PubChem CID 46969370) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide
PubChem CID46969370
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide
SMILESCc1cn(CC(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C21H22N4O3/c1-15-13-25(24-23-15)14-21(26)22-18(11-16-5-3-2-4-6-16)17-7-8-19-20(12-17)28-10-9-27-19/h2-8,12-13,18H,9-11,14H2,1H3,(H,22,26)
InChIKeyOMLGMYAUNULVRO-UHFFFAOYSA-N
XLogP2.46
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide 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-[1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methyltriazol-1-yl)acetamide
CID 46971557
N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methyltriazol-1-yl)acetamide
CID 51587150
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,2-diphenylethyl)acetamide
CID 46814703
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]thiophene-2-carboxamide
CID 3662450
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-iodobenzamide
CID 56728490
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide
CID 5214902
5-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-methoxybenzamide
CID 56728485
N-[(1S)-1,2-diphenylethyl]-2-(tetrazol-1-yl)acetamide
CID 9117476
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide
CID 56728627
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide
CID 55951268
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 18114855
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide
CID 56728576

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide (CID 46969370) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide is Cc1cn(CC(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCO3)nn1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide?
The InChIKey is OMLGMYAUNULVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15-13-25(24-23-15)14-21(26)22-18(11-16-5-3-2-4-6-16)17-7-8-19-20(12-17)28-10-9-27-19/h2-8,12-13,18H,9-11,14H2,1H3,(H,22,26).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide has a molecular weight of 378.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide is sourced from PubChem (CID 46969370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).