N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide

C22H31N3O3 — CID 31983220

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N(C)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C22H31N3O3/c1-15(2)12-25-17(4)19(16(3)23-25)10-11-22(26)24(5)13-18-14-27-20-8-6-7-9-21(20)28-18/h6-9,15,18H,10-14H2,1-5H3/t18-/m0/s1
InChIKeyYLIQHQWAIUVEMX-SFHVURJKSA-N
MW385.51 g/mol
LogP3.39
Rot. Bonds7

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide (PubChem CID 31983220) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide
PubChem CID31983220
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N(C)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C22H31N3O3/c1-15(2)12-25-17(4)19(16(3)23-25)10-11-22(26)24(5)13-18-14-27-20-8-6-7-9-21(20)28-18/h6-9,15,18H,10-14H2,1-5H3/t18-/m0/s1
InChIKeyYLIQHQWAIUVEMX-SFHVURJKSA-N
XLogP3.39
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 38218916
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94532725
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrazol-1-ylbutanamide
CID 94821663
2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid
CID 119196717
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-methylsulfonylpropanamide
CID 51080559
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94017188
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide
CID 94027726
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 9115826
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide
CID 55427279
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-thiophen-2-ylbutanamide
CID 9465275
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylacetamide
CID 137264861
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide (CID 31983220) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide is Cc1nn(CC(C)C)c(C)c1CCC(=O)N(C)C[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide?
The InChIKey is YLIQHQWAIUVEMX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-15(2)12-25-17(4)19(16(3)23-25)10-11-22(26)24(5)13-18-14-27-20-8-6-7-9-21(20)28-18/h6-9,15,18H,10-14H2,1-5H3/t18-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide has a molecular weight of 385.51 g/mol, XLogP of 3.39, 7 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]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide is sourced from PubChem (CID 31983220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).