N-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine

C26H27N3O4 — CID 26391993

IUPACN-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine
SMILESCOc1ccc(Cc2noc(CN(C)Cc3ccc(Oc4ccccc4)cc3)n2)cc1OC
InChIInChI=1S/C26H27N3O4/c1-29(17-19-9-12-22(13-10-19)32-21-7-5-4-6-8-21)18-26-27-25(28-33-26)16-20-11-14-23(30-2)24(15-20)31-3/h4-15H,16-18H2,1-3H3
InChIKeyJFMIGADYSYWHKO-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.10
Rot. Bonds10

About N-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine

N-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine (PubChem CID 26391993) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine
PubChem CID26391993
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC NameN-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine
SMILESCOc1ccc(Cc2noc(CN(C)Cc3ccc(Oc4ccccc4)cc3)n2)cc1OC
InChIInChI=1S/C26H27N3O4/c1-29(17-19-9-12-22(13-10-19)32-21-7-5-4-6-8-21)18-26-27-25(28-33-26)16-20-11-14-23(30-2)24(15-20)31-3/h4-15H,16-18H2,1-3H3
InChIKeyJFMIGADYSYWHKO-UHFFFAOYSA-N
XLogP5.10
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine?
The IUPAC name of N-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine (CID 26391993) is N-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine.
What is the SMILES notation for N-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine?
The canonical SMILES for N-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine is COc1ccc(Cc2noc(CN(C)Cc3ccc(Oc4ccccc4)cc3)n2)cc1OC.
What is the InChIKey of N-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine?
The InChIKey is JFMIGADYSYWHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-29(17-19-9-12-22(13-10-19)32-21-7-5-4-6-8-21)18-26-27-25(28-33-26)16-20-11-14-23(30-2)24(15-20)31-3/h4-15H,16-18H2,1-3H3.
What are the key properties of N-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine?
N-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine has a molecular weight of 445.52 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-phenoxyphenyl)methanamine is sourced from PubChem (CID 26391993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).