N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide

C24H29N5O3 — CID 55596196

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C
InChIInChI=1S/C24H29N5O3/c1-6-28(13-19-14-31-21-9-7-8-10-22(21)32-19)23(30)12-20-17(4)27-29(18(20)5)24-25-15(2)11-16(3)26-24/h7-11,19H,6,12-14H2,1-5H3
InChIKeyDJYCTLROXNYIOZ-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.13
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide (PubChem CID 55596196) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide
PubChem CID55596196
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C
InChIInChI=1S/C24H29N5O3/c1-6-28(13-19-14-31-21-9-7-8-10-22(21)32-19)23(30)12-20-17(4)27-29(18(20)5)24-25-15(2)11-16(3)26-24/h7-11,19H,6,12-14H2,1-5H3
InChIKeyDJYCTLROXNYIOZ-UHFFFAOYSA-N
XLogP3.13
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-naphthalen-1-ylacetamide
CID 8501428
N-[2-(diethylamino)-2-oxoethyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
CID 39949622
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-(2-fluorophenyl)acetamide
CID 78771801
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 55526023
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide
CID 51434962
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide
CID 42904973
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626901
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide
CID 97069291
6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55736313
N-cyclopropyl-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 55596695

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide (CID 55596196) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide is CCN(CC1COc2ccccc2O1)C(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide?
The InChIKey is DJYCTLROXNYIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-6-28(13-19-14-31-21-9-7-8-10-22(21)32-19)23(30)12-20-17(4)27-29(18(20)5)24-25-15(2)11-16(3)26-24/h7-11,19H,6,12-14H2,1-5H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide has a molecular weight of 435.53 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide is sourced from PubChem (CID 55596196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).