N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline

C21H23N3O4 — CID 126789313

IUPACN-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline
SMILESCCOc1ccc(-c2noc(CNc3ccccc3OC3CCOC3)n2)cc1
InChIInChI=1S/C21H23N3O4/c1-2-26-16-9-7-15(8-10-16)21-23-20(28-24-21)13-22-18-5-3-4-6-19(18)27-17-11-12-25-14-17/h3-10,17,22H,2,11-14H2,1H3
InChIKeyHCYMKHLXSATZTE-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.92
Rot. Bonds8

About N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline

N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline (PubChem CID 126789313) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline.

Molecular Properties

Compound NameN-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline
PubChem CID126789313
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline
SMILESCCOc1ccc(-c2noc(CNc3ccccc3OC3CCOC3)n2)cc1
InChIInChI=1S/C21H23N3O4/c1-2-26-16-9-7-15(8-10-16)21-23-20(28-24-21)13-22-18-5-3-4-6-19(18)27-17-11-12-25-14-17/h3-10,17,22H,2,11-14H2,1H3
InChIKeyHCYMKHLXSATZTE-UHFFFAOYSA-N
XLogP3.92
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 78815627
N-cyclopropyl-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methylbenzamide
CID 60537287
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 46594402
N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 18198211
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
CID 56923225
N-[2-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 112831228
2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 25349628
N-(2-ethoxyphenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38148418
1-(2,4-dimethoxyphenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761998
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetamide
CID 100517831
(3S)-N-[[3-(6-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]oxolane-3-carboxamide
CID 100758962

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline?
The IUPAC name of N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline (CID 126789313) is N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline.
What is the SMILES notation for N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline?
The canonical SMILES for N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline is CCOc1ccc(-c2noc(CNc3ccccc3OC3CCOC3)n2)cc1.
What is the InChIKey of N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline?
The InChIKey is HCYMKHLXSATZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-2-26-16-9-7-15(8-10-16)21-23-20(28-24-21)13-22-18-5-3-4-6-19(18)27-17-11-12-25-14-17/h3-10,17,22H,2,11-14H2,1H3.
What are the key properties of N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline?
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline has a molecular weight of 381.43 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(oxolan-3-yloxy)aniline is sourced from PubChem (CID 126789313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).