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

C17H17N3O — CID 752353

IUPAC4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCCc1ccc(NCc2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C17H17N3O/c1-2-13-8-10-15(11-9-13)18-12-16-19-17(20-21-16)14-6-4-3-5-7-14/h3-11,18H,2,12H2,1H3
InChIKeyIQYRLKVBFFUTMK-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.91
Rot. Bonds5

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

4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 752353) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID752353
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCCc1ccc(NCc2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C17H17N3O/c1-2-13-8-10-15(11-9-13)18-12-16-19-17(20-21-16)14-6-4-3-5-7-14/h3-11,18H,2,12H2,1H3
InChIKeyIQYRLKVBFFUTMK-UHFFFAOYSA-N
XLogP3.91
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50994137
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
CID 22493359
4-(5-Ethyl-1,2,4-oxadiazol-3-yl)aniline
CID 11344484
4-(5-Methyl-1,2,4-oxadiazol-3-yl)aniline
CID 18188176
N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-phenylamine
CID 752359
N-(4-fluorophenyl)-N'-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}urea
CID 6459544
1-{[3-(2-Fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-methylphenyl)piperazine
CID 16190640
2-(3-acetamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 44275012
N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1H-inden-5-amine
CID 47320657
N-(2-aminophenyl)-4-[[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide
CID 118735146
N-(2-aminophenyl)-4-[[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
CID 118735147
N-(2,4-difluorophenyl)-N'-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)urea
CID 2810025

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 752353) is 4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline is CCc1ccc(NCc2nc(-c3ccccc3)no2)cc1.
What is the InChIKey of 4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is IQYRLKVBFFUTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-13-8-10-15(11-9-13)18-12-16-19-17(20-21-16)14-6-4-3-5-7-14/h3-11,18H,2,12H2,1H3.
What are the key properties of 4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 279.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 752353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).