1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C17H22ClN3O3 — CID 120867748

IUPAC1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(C2CC2c2ccc3c(c2)OCCO3)n1.Cl
InChIInChI=1S/C17H21N3O3.ClH/c1-10(18-2)7-16-19-17(23-20-16)13-9-12(13)11-3-4-14-15(8-11)22-6-5-21-14;/h3-4,8,10,12-13,18H,5-7,9H2,1-2H3;1H
InChIKeyKMUNTOHROPWKHG-UHFFFAOYSA-N
MW351.83 g/mol
LogP2.68
Rot. Bonds5

About 1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120867748) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120867748
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(C2CC2c2ccc3c(c2)OCCO3)n1.Cl
InChIInChI=1S/C17H21N3O3.ClH/c1-10(18-2)7-16-19-17(23-20-16)13-9-12(13)11-3-4-14-15(8-11)22-6-5-21-14;/h3-4,8,10,12-13,18H,5-7,9H2,1-2H3;1H
InChIKeyKMUNTOHROPWKHG-UHFFFAOYSA-N
XLogP2.68
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120867748) is 1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(C2CC2c2ccc3c(c2)OCCO3)n1.Cl.
What is the InChIKey of 1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is KMUNTOHROPWKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3.ClH/c1-10(18-2)7-16-19-17(23-20-16)13-9-12(13)11-3-4-14-15(8-11)22-6-5-21-14;/h3-4,8,10,12-13,18H,5-7,9H2,1-2H3;1H.
What are the key properties of 1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 351.83 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120867748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).