N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

C17H21N3O3 — CID 30749875

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1CC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H21N3O3/c1-11-14(12(2)20(3)19-11)8-17(21)18-9-13-10-22-15-6-4-5-7-16(15)23-13/h4-7,13H,8-10H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyNSZYDCJFLICXAA-ZDUSSCGKSA-N
MW315.37 g/mol
LogP1.54
Rot. Bonds4

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 30749875) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID30749875
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1CC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H21N3O3/c1-11-14(12(2)20(3)19-11)8-17(21)18-9-13-10-22-15-6-4-5-7-16(15)23-13/h4-7,13H,8-10H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyNSZYDCJFLICXAA-ZDUSSCGKSA-N
XLogP1.54
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94532725
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1,3,5-trimethylpyrazol-4-yl)oxamide
CID 51971488
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]propanamide
CID 7334544
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
CID 118770034
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 38216380
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
N-[[(2S)-oxolan-2-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30479226
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29417051
2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 8872759
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 30749875) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1CC(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is NSZYDCJFLICXAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-14(12(2)20(3)19-11)8-17(21)18-9-13-10-22-15-6-4-5-7-16(15)23-13/h4-7,13H,8-10H2,1-3H3,(H,18,21)/t13-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 315.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 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]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 30749875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).