1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

C17H22N4O2 — CID 95724058

IUPAC1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine
SMILESCN(Cc1cc2n(n1)CCNC2)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H22N4O2/c1-20(10-13-8-14-9-18-6-7-21(14)19-13)11-15-12-22-16-4-2-3-5-17(16)23-15/h2-5,8,15,18H,6-7,9-12H2,1H3/t15-/m0/s1
InChIKeyUYNWBHNBRHCXDI-HNNXBMFYSA-N
MW314.39 g/mol
LogP1.26
Rot. Bonds4

About 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine (PubChem CID 95724058) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine
PubChem CID95724058
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine
SMILESCN(Cc1cc2n(n1)CCNC2)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H22N4O2/c1-20(10-13-8-14-9-18-6-7-21(14)19-13)11-15-12-22-16-4-2-3-5-17(16)23-15/h2-5,8,15,18H,6-7,9-12H2,1H3/t15-/m0/s1
InChIKeyUYNWBHNBRHCXDI-HNNXBMFYSA-N
XLogP1.26
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 95125986
2-[methyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)amino]ethanol
CID 129415825
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 55354062
2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one
CID 136902514
2-[[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 95720501
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpiperidin-4-amine
CID 43607109
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanamine
CID 56887121
[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 51300695
4-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-1H-pyrazole-5-carboxylic acid
CID 95554956
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106613861
N-methyl-3-(1-methylpyrazol-4-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)propan-1-amine
CID 56908442
1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine
CID 99819545

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine?
The IUPAC name of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine (CID 95724058) is 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine is CN(Cc1cc2n(n1)CCNC2)C[C@H]1COc2ccccc2O1.
What is the InChIKey of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine?
The InChIKey is UYNWBHNBRHCXDI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-20(10-13-8-14-9-18-6-7-21(14)19-13)11-15-12-22-16-4-2-3-5-17(16)23-15/h2-5,8,15,18H,6-7,9-12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine?
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine has a molecular weight of 314.39 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine is sourced from PubChem (CID 95724058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).