N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline

C17H17N3O2 — CID 1133778

IUPACN-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
SMILESCOc1cccc(-c2nc(CCNc3ccccc3)no2)c1
InChIInChI=1S/C17H17N3O2/c1-21-15-9-5-6-13(12-15)17-19-16(20-22-17)10-11-18-14-7-3-2-4-8-14/h2-9,12,18H,10-11H2,1H3
InChIKeyOCKXANRQZPBPPP-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.40
Rot. Bonds6

About N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline

N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline (PubChem CID 1133778) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline.

Molecular Properties

Compound NameN-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
PubChem CID1133778
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC NameN-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
SMILESCOc1cccc(-c2nc(CCNc3ccccc3)no2)c1
InChIInChI=1S/C17H17N3O2/c1-21-15-9-5-6-13(12-15)17-19-16(20-22-17)10-11-18-14-7-3-2-4-8-14/h2-9,12,18H,10-11H2,1H3
InChIKeyOCKXANRQZPBPPP-UHFFFAOYSA-N
XLogP3.40
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133730
N-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133771
2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 115079231
3-methyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133725
3-(4-fluorophenyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 6459125
N'-(3-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806261
5-(3-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42692369
2-N-(3-chlorophenyl)-6-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 123487544
N-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfonamide
CID 50823114
N,N-dimethyl-1-[5-(3-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 56720297
3-[(3-methoxyphenoxy)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42880243
3-[(4-methoxyphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 42692255

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline?
The IUPAC name of N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline (CID 1133778) is N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline.
What is the SMILES notation for N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline?
The canonical SMILES for N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline is COc1cccc(-c2nc(CCNc3ccccc3)no2)c1.
What is the InChIKey of N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline?
The InChIKey is OCKXANRQZPBPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-21-15-9-5-6-13(12-15)17-19-16(20-22-17)10-11-18-14-7-3-2-4-8-14/h2-9,12,18H,10-11H2,1H3.
What are the key properties of N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline?
N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline has a molecular weight of 295.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline is sourced from PubChem (CID 1133778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).