N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide

C15H17N3O3 — CID 94017188

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1cccn1
InChIInChI=1S/C15H17N3O3/c1-17(15(19)10-18-8-4-7-16-18)9-12-11-20-13-5-2-3-6-14(13)21-12/h2-8,12H,9-11H2,1H3/t12-/m1/s1
InChIKeyITJNPOGTUBDBQN-GFCCVEGCSA-N
MW287.32 g/mol
LogP1.18
Rot. Bonds4

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide (PubChem CID 94017188) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
PubChem CID94017188
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1cccn1
InChIInChI=1S/C15H17N3O3/c1-17(15(19)10-18-8-4-7-16-18)9-12-11-20-13-5-2-3-6-14(13)21-12/h2-8,12H,9-11H2,1H3/t12-/m1/s1
InChIKeyITJNPOGTUBDBQN-GFCCVEGCSA-N
XLogP1.18
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrazol-1-ylbutanamide
CID 94821663
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]-N-methylacetamide
CID 98360388
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide
CID 95757920
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94018336
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 31984715
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide
CID 94028349
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole
CID 129497522
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide
CID 97269960
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 30657093
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8596148
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-methylacetamide
CID 51934843

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide (CID 94017188) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide is CN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1cccn1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide?
The InChIKey is ITJNPOGTUBDBQN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-17(15(19)10-18-8-4-7-16-18)9-12-11-20-13-5-2-3-6-14(13)21-12/h2-8,12H,9-11H2,1H3/t12-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide has a molecular weight of 287.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 94017188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).