2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine

C17H21N3O — CID 64985486

IUPAC2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
SMILESCNC1CCCCC1c1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C17H21N3O/c1-18-15-9-5-4-8-13(15)17-19-16(20-21-17)14-10-11-6-2-3-7-12(11)14/h2-3,6-7,13-15,18H,4-5,8-10H2,1H3
InChIKeyKXVMPXQZZCEOAC-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.00
Rot. Bonds3

About 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine

2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine (PubChem CID 64985486) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
PubChem CID64985486
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
SMILESCNC1CCCCC1c1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C17H21N3O/c1-18-15-9-5-4-8-13(15)17-19-16(20-21-17)14-10-11-6-2-3-7-12(11)14/h2-3,6-7,13-15,18H,4-5,8-10H2,1H3
InChIKeyKXVMPXQZZCEOAC-UHFFFAOYSA-N
XLogP3.00
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
The IUPAC name of 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine (CID 64985486) is 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine.
What is the SMILES notation for 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
The canonical SMILES for 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine is CNC1CCCCC1c1nc(C2Cc3ccccc32)no1.
What is the InChIKey of 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
The InChIKey is KXVMPXQZZCEOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-18-15-9-5-4-8-13(15)17-19-16(20-21-17)14-10-11-6-2-3-7-12(11)14/h2-3,6-7,13-15,18H,4-5,8-10H2,1H3.
What are the key properties of 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine has a molecular weight of 283.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 64985486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).