N-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine

C18H19N3O3 — CID 46342172

IUPACN-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine
SMILESCOc1cccc(-c2noc(N(C)Cc3ccccc3)n2)c1OC
InChIInChI=1S/C18H19N3O3/c1-21(12-13-8-5-4-6-9-13)18-19-17(20-24-18)14-10-7-11-15(22-2)16(14)23-3/h4-11H,12H2,1-3H3
InChIKeyMLCCXJMDWQXDIG-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.39
Rot. Bonds6

About N-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine

N-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine (PubChem CID 46342172) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine
PubChem CID46342172
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC NameN-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine
SMILESCOc1cccc(-c2noc(N(C)Cc3ccccc3)n2)c1OC
InChIInChI=1S/C18H19N3O3/c1-21(12-13-8-5-4-6-9-13)18-19-17(20-24-18)14-10-7-11-15(22-2)16(14)23-3/h4-11H,12H2,1-3H3
InChIKeyMLCCXJMDWQXDIG-UHFFFAOYSA-N
XLogP3.39
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 86261810
2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 95911504
3-(2,3-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 20952749
3-(2,3-dimethoxyphenyl)-5-piperidin-1-yl-1,2,4-oxadiazole
CID 46342204
N-[(4-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 46342174
N-cycloheptyl-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 46342176
N-benzyl-2-(2,3-dimethoxyphenyl)-N-propyl-1,3-thiazole-4-carboxamide
CID 46553417
N-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine
CID 47030264
3-(2,3-dimethoxyphenyl)-5-(2-thiomorpholin-4-ylquinolin-4-yl)-1,2,4-oxadiazole
CID 50832549
N'-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120872049
3-(2,3-dimethoxyphenyl)-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
CID 8520617
3-(2,3-dimethoxyphenyl)-N-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 20952735

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine (CID 46342172) is N-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine is COc1cccc(-c2noc(N(C)Cc3ccccc3)n2)c1OC.
What is the InChIKey of N-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine?
The InChIKey is MLCCXJMDWQXDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-21(12-13-8-5-4-6-9-13)18-19-17(20-24-18)14-10-7-11-15(22-2)16(14)23-3/h4-11H,12H2,1-3H3.
What are the key properties of N-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine?
N-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine has a molecular weight of 325.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 46342172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).