N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide

C21H22N4O3 — CID 8571347

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)NC[C@@H]3COc4ccccc4O3)n2)c(C)c1
InChIInChI=1S/C21H22N4O3/c1-13-8-9-17(14(2)10-13)25-23-15(3)20(24-25)21(26)22-11-16-12-27-18-6-4-5-7-19(18)28-16/h4-10,16H,11-12H2,1-3H3,(H,22,26)/t16-/m1/s1
InChIKeyDVHPMHAQBVHNRJ-MRXNPFEDSA-N
MW378.43 g/mol
LogP2.76
Rot. Bonds4

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 8571347) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID8571347
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)NC[C@@H]3COc4ccccc4O3)n2)c(C)c1
InChIInChI=1S/C21H22N4O3/c1-13-8-9-17(14(2)10-13)25-23-15(3)20(24-25)21(26)22-11-16-12-27-18-6-4-5-7-19(18)28-16/h4-10,16H,11-12H2,1-3H3,(H,22,26)/t16-/m1/s1
InChIKeyDVHPMHAQBVHNRJ-MRXNPFEDSA-N
XLogP2.76
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 3232273
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-methyl-1H-indole-2-carboxamide
CID 134002695
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870838
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30749875
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 133250353
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide
CID 29222983
1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 55770588

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide (CID 8571347) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide is Cc1ccc(-n2nc(C)c(C(=O)NC[C@@H]3COc4ccccc4O3)n2)c(C)c1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is DVHPMHAQBVHNRJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-8-9-17(14(2)10-13)25-23-15(3)20(24-25)21(26)22-11-16-12-27-18-6-4-5-7-19(18)28-16/h4-10,16H,11-12H2,1-3H3,(H,22,26)/t16-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 8571347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).