1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

C17H21N3O4 — CID 120869132

IUPAC1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(/C=C/c2cc(OC)c3c(c2)OCCO3)n1
InChIInChI=1S/C17H21N3O4/c1-11(18-2)8-15-19-16(24-20-15)5-4-12-9-13(21-3)17-14(10-12)22-6-7-23-17/h4-5,9-11,18H,6-8H2,1-3H3/b5-4+
InChIKeyKQTLELXOEYKKIO-SNAWJCMRSA-N
MW331.37 g/mol
LogP2.17
Rot. Bonds6

About 1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (PubChem CID 120869132) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
PubChem CID120869132
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(/C=C/c2cc(OC)c3c(c2)OCCO3)n1
InChIInChI=1S/C17H21N3O4/c1-11(18-2)8-15-19-16(24-20-15)5-4-12-9-13(21-3)17-14(10-12)22-6-7-23-17/h4-5,9-11,18H,6-8H2,1-3H3/b5-4+
InChIKeyKQTLELXOEYKKIO-SNAWJCMRSA-N
XLogP2.17
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (CID 120869132) is 1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is CNC(C)Cc1noc(/C=C/c2cc(OC)c3c(c2)OCCO3)n1.
What is the InChIKey of 1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The InChIKey is KQTLELXOEYKKIO-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11(18-2)8-15-19-16(24-20-15)5-4-12-9-13(21-3)17-14(10-12)22-6-7-23-17/h4-5,9-11,18H,6-8H2,1-3H3/b5-4+.
What are the key properties of 1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine has a molecular weight of 331.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 120869132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).