4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline

C17H16N4O2 — CID 167775311

IUPAC4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
SMILESC=CCOc1cccnc1-c1nc(Cc2ccc(N)cc2)no1
InChIInChI=1S/C17H16N4O2/c1-2-10-22-14-4-3-9-19-16(14)17-20-15(21-23-17)11-12-5-7-13(18)8-6-12/h2-9H,1,10-11,18H2
InChIKeyRLOOZVWJVXPPCW-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.87
Rot. Bonds6

About 4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline

4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline (PubChem CID 167775311) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
PubChem CID167775311
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
SMILESC=CCOc1cccnc1-c1nc(Cc2ccc(N)cc2)no1
InChIInChI=1S/C17H16N4O2/c1-2-10-22-14-4-3-9-19-16(14)17-20-15(21-23-17)11-12-5-7-13(18)8-6-12/h2-9H,1,10-11,18H2
InChIKeyRLOOZVWJVXPPCW-UHFFFAOYSA-N
XLogP2.87
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[5-(2-Ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 891438
3-(2-Ethoxy-6-methyl-3-pyridinyl)-5-(2-pyridinyl)-1,2,4-oxadiazole
CID 664958
2-[5-(2-Methoxyphenyl)-1,2,4-oxadiazol-3-YL]pyridine
CID 912656
N-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]pyridine-2-carboxamide
CID 138549833
4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]-N-methylpyridine-2-carboxamide
CID 138549835
4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenoxy]-N-methylpyridine-2-carboxamide
CID 138549840
N,N-dimethyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]pyridine-2-carboxamide
CID 138549843
N-methyl-4-[3-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyridine-2-carboxamide
CID 138549859
N-methyl-4-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]pyridine-2-carboxamide
CID 142556473
N-methyl-4-[4-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyridine-2-carboxamide
CID 142752190
1-(5-ethylpyridin-2-yl)-N-methyl-N-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine
CID 16190884
2-[(6-methyl-3-pyridinyl)oxy]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 71663846

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
The IUPAC name of 4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline (CID 167775311) is 4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
The canonical SMILES for 4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline is C=CCOc1cccnc1-c1nc(Cc2ccc(N)cc2)no1.
What is the InChIKey of 4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
The InChIKey is RLOOZVWJVXPPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-2-10-22-14-4-3-9-19-16(14)17-20-15(21-23-17)11-12-5-7-13(18)8-6-12/h2-9H,1,10-11,18H2.
What are the key properties of 4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline has a molecular weight of 308.34 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline is sourced from PubChem (CID 167775311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).