5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine

C18H18IN3O3 — CID 91682125

IUPAC5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine
SMILESCCOc1cc(-c2nnc(N)o2)cc(I)c1OCc1ccccc1C
InChIInChI=1S/C18H18IN3O3/c1-3-23-15-9-13(17-21-22-18(20)25-17)8-14(19)16(15)24-10-12-7-5-4-6-11(12)2/h4-9H,3,10H2,1-2H3,(H2,20,22)
InChIKeyKLZVZQUMTVSUSD-UHFFFAOYSA-N
MW451.26 g/mol
LogP4.21
Rot. Bonds6

About 5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine

5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 91682125) has the molecular formula C18H18IN3O3 and a molecular weight of 451.26 g/mol. Its IUPAC name is 5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID91682125
Molecular FormulaC18H18IN3O3
Molecular Weight451.26 g/mol
Exact Mass451.04
IUPAC Name5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine
SMILESCCOc1cc(-c2nnc(N)o2)cc(I)c1OCc1ccccc1C
InChIInChI=1S/C18H18IN3O3/c1-3-23-15-9-13(17-21-22-18(20)25-17)8-14(19)16(15)24-10-12-7-5-4-6-11(12)2/h4-9H,3,10H2,1-2H3,(H2,20,22)
InChIKeyKLZVZQUMTVSUSD-UHFFFAOYSA-N
XLogP4.21
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine
CID 91682150
5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine
CID 91683246
5-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine
CID 91686188
5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine
CID 91683272
5-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-1,3,4-oxadiazol-2-amine
CID 91681993
4-(5-amino-1,3,4-oxadiazol-2-yl)-2-ethoxyphenol
CID 137204559
(4Z)-2-(4-bromophenyl)-4-[[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19662788
2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 4607404
[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methanol
CID 43627218
5-(2,4-diethoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 15129059
3-ethoxy-5-(5-phenyl-1,3,4-oxadiazol-2-yl)aniline
CID 81094692
5-[3-iodo-4-[(2-methylphenyl)methoxy]phenyl]-2H-tetrazole
CID 132593252

Frequently Asked Questions

What is the IUPAC name of 5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine (CID 91682125) is 5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine is CCOc1cc(-c2nnc(N)o2)cc(I)c1OCc1ccccc1C.
What is the InChIKey of 5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is KLZVZQUMTVSUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O3/c1-3-23-15-9-13(17-21-22-18(20)25-17)8-14(19)16(15)24-10-12-7-5-4-6-11(12)2/h4-9H,3,10H2,1-2H3,(H2,20,22).
What are the key properties of 5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine?
5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 451.26 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 91682125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).