1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

C14H15Cl2N3O — CID 120865585

IUPAC1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(/C=C/c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C14H15Cl2N3O/c1-9(17-2)7-13-18-14(20-19-13)6-3-10-8-11(15)4-5-12(10)16/h3-6,8-9,17H,7H2,1-2H3/b6-3+
InChIKeyVGLAKRSRZNVBRH-ZZXKWVIFSA-N
MW312.20 g/mol
LogP3.70
Rot. Bonds5

About 1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (PubChem CID 120865585) has the molecular formula C14H15Cl2N3O and a molecular weight of 312.20 g/mol. Its IUPAC name is 1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
PubChem CID120865585
Molecular FormulaC14H15Cl2N3O
Molecular Weight312.20 g/mol
Exact Mass311.06
IUPAC Name1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(/C=C/c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C14H15Cl2N3O/c1-9(17-2)7-13-18-14(20-19-13)6-3-10-8-11(15)4-5-12(10)16/h3-6,8-9,17H,7H2,1-2H3/b6-3+
InChIKeyVGLAKRSRZNVBRH-ZZXKWVIFSA-N
XLogP3.70
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (CID 120865585) is 1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is CNC(C)Cc1noc(/C=C/c2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The InChIKey is VGLAKRSRZNVBRH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H15Cl2N3O/c1-9(17-2)7-13-18-14(20-19-13)6-3-10-8-11(15)4-5-12(10)16/h3-6,8-9,17H,7H2,1-2H3/b6-3+.
What are the key properties of 1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine has a molecular weight of 312.20 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 120865585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).