1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine

C21H27N3O2 — CID 43049439

IUPAC1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine
SMILESCOc1ccc2cc(CN(C)C(C)c3nc(C(C)(C)C)no3)ccc2c1
InChIInChI=1S/C21H27N3O2/c1-14(19-22-20(23-26-19)21(2,3)4)24(5)13-15-7-8-17-12-18(25-6)10-9-16(17)11-15/h7-12,14H,13H2,1-6H3
InChIKeyPLPHECHECPEGHY-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.72
Rot. Bonds5

About 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine (PubChem CID 43049439) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine
PubChem CID43049439
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine
SMILESCOc1ccc2cc(CN(C)C(C)c3nc(C(C)(C)C)no3)ccc2c1
InChIInChI=1S/C21H27N3O2/c1-14(19-22-20(23-26-19)21(2,3)4)24(5)13-15-7-8-17-12-18(25-6)10-9-16(17)11-15/h7-12,14H,13H2,1-6H3
InChIKeyPLPHECHECPEGHY-UHFFFAOYSA-N
XLogP4.72
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine?
The IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine (CID 43049439) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine is COc1ccc2cc(CN(C)C(C)c3nc(C(C)(C)C)no3)ccc2c1.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine?
The InChIKey is PLPHECHECPEGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14(19-22-20(23-26-19)21(2,3)4)24(5)13-15-7-8-17-12-18(25-6)10-9-16(17)11-15/h7-12,14H,13H2,1-6H3.
What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine?
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine has a molecular weight of 353.47 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylethanamine is sourced from PubChem (CID 43049439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).