N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline

C19H21N3O2 — CID 75378220

IUPACN-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline
SMILESCOC(C)c1cccc(NCc2noc(Cc3ccccc3)n2)c1
InChIInChI=1S/C19H21N3O2/c1-14(23-2)16-9-6-10-17(12-16)20-13-18-21-19(24-22-18)11-15-7-4-3-5-8-15/h3-10,12,14,20H,11,13H2,1-2H3
InChIKeyOQKFRNTWWMTNLS-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.98
Rot. Bonds7

About N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline

N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline (PubChem CID 75378220) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline.

Molecular Properties

Compound NameN-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline
PubChem CID75378220
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC NameN-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline
SMILESCOC(C)c1cccc(NCc2noc(Cc3ccccc3)n2)c1
InChIInChI=1S/C19H21N3O2/c1-14(23-2)16-9-6-10-17(12-16)20-13-18-21-19(24-22-18)11-15-7-4-3-5-8-15/h3-10,12,14,20H,11,13H2,1-2H3
InChIKeyOQKFRNTWWMTNLS-UHFFFAOYSA-N
XLogP3.98
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline
CID 100670031
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 61385000
1-(5-benzyl-1,2,4-oxadiazol-3-yl)propan-2-ol
CID 115078804
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-phenylbenzenesulfonamide
CID 60535037
N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 71863666
N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 113291071
1-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 55065514
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutan-2-amine
CID 43663072
4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 60535578
5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 56648390
methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate
CID 94178799

Frequently Asked Questions

What is the IUPAC name of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline?
The IUPAC name of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline (CID 75378220) is N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline.
What is the SMILES notation for N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline?
The canonical SMILES for N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline is COC(C)c1cccc(NCc2noc(Cc3ccccc3)n2)c1.
What is the InChIKey of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline?
The InChIKey is OQKFRNTWWMTNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-14(23-2)16-9-6-10-17(12-16)20-13-18-21-19(24-22-18)11-15-7-4-3-5-8-15/h3-10,12,14,20H,11,13H2,1-2H3.
What are the key properties of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline?
N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline has a molecular weight of 323.40 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline is sourced from PubChem (CID 75378220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).