N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C20H27N3O3 — CID 96574637

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N(C)[C@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H27N3O3/c1-13-17(15(3)23(5)21-13)7-9-20(24)22(4)14(2)16-6-8-18-19(12-16)26-11-10-25-18/h6,8,12,14H,7,9-11H2,1-5H3/t14-/m1/s1
InChIKeyRGVPUZNYFCNPRQ-CQSZACIVSA-N
MW357.45 g/mol
LogP2.96
Rot. Bonds5

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 96574637) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID96574637
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N(C)[C@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H27N3O3/c1-13-17(15(3)23(5)21-13)7-9-20(24)22(4)14(2)16-6-8-18-19(12-16)26-11-10-25-18/h6,8,12,14H,7,9-11H2,1-5H3/t14-/m1/s1
InChIKeyRGVPUZNYFCNPRQ-CQSZACIVSA-N
XLogP2.96
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 78832286
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea
CID 72938861
N-(1-aminopropan-2-yl)-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 119583409
N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 70767354
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 92613512
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 134015996
N-[1-(4-chlorophenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide
CID 86944243
N-methyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 51956913
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea
CID 118762546
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
CID 126465587
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide
CID 99941171
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-methylacetamide
CID 99931726

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 96574637) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)N(C)[C@H](C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is RGVPUZNYFCNPRQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-13-17(15(3)23(5)21-13)7-9-20(24)22(4)14(2)16-6-8-18-19(12-16)26-11-10-25-18/h6,8,12,14H,7,9-11H2,1-5H3/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 357.45 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 96574637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).