N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide

C21H21N3O3 — CID 31984715

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H21N3O3/c1-23(14-18-15-26-19-5-2-3-6-20(19)27-18)21(25)17-9-7-16(8-10-17)13-24-12-4-11-22-24/h2-12,18H,13-15H2,1H3/t18-/m0/s1
InChIKeySAGCDZZUUHQGJJ-SFHVURJKSA-N
MW363.42 g/mol
LogP2.84
Rot. Bonds5

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide (PubChem CID 31984715) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
PubChem CID31984715
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H21N3O3/c1-23(14-18-15-26-19-5-2-3-6-20(19)27-18)21(25)17-9-7-16(8-10-17)13-24-12-4-11-22-24/h2-12,18H,13-15H2,1H3/t18-/m0/s1
InChIKeySAGCDZZUUHQGJJ-SFHVURJKSA-N
XLogP2.84
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.84
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-2-pyrazol-1-ylacetamide
CID 94017188
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide
CID 46563445
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrazol-1-ylbutanamide
CID 94821663
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide
CID 95757920
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
4-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 43009629
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylfuran-2-carboxamide
CID 31984678
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 125149975
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-imidazol-1-yl-N-methylpyridine-3-carboxamide
CID 47021778
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-imidazol-1-yl-N-methylpyridine-3-carboxamide
CID 31985384
4-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenoxy]benzamide
CID 56545178
4-(difluoromethoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
CID 31975786

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide (CID 31984715) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide is CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is SAGCDZZUUHQGJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-23(14-18-15-26-19-5-2-3-6-20(19)27-18)21(25)17-9-7-16(8-10-17)13-24-12-4-11-22-24/h2-12,18H,13-15H2,1H3/t18-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 363.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 31984715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).