2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide

C20H22N4O3 — CID 137060548

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide
SMILESCc1noc(C)c1-n1c(C(N)=NO)c2c(c1-c1ccc(O)cc1)CCCC2
InChIInChI=1S/C20H22N4O3/c1-11-17(12(2)27-23-11)24-18(13-7-9-14(25)10-8-13)15-5-3-4-6-16(15)19(24)20(21)22-26/h7-10,25-26H,3-6H2,1-2H3,(H2,21,22)
InChIKeyBLEBQLYRYDHAFR-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.43
Rot. Bonds3

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide

2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide (PubChem CID 137060548) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide
PubChem CID137060548
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide
SMILESCc1noc(C)c1-n1c(C(N)=NO)c2c(c1-c1ccc(O)cc1)CCCC2
InChIInChI=1S/C20H22N4O3/c1-11-17(12(2)27-23-11)24-18(13-7-9-14(25)10-8-13)15-5-3-4-6-16(15)19(24)20(21)22-26/h7-10,25-26H,3-6H2,1-2H3,(H2,21,22)
InChIKeyBLEBQLYRYDHAFR-UHFFFAOYSA-N
XLogP3.43
TPSA109.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide
CID 51347348
2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide
CID 77141480
5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide
CID 123457690
4-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
CID 11651288
3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide
CID 66558795
2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide
CID 91199984
3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
CID 87274907
N'-hydroxy-4-(4-hydroxyphenyl)benzenecarboximidamide
CID 4071161
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-5,6-dihydro-4H-cyclopenta[b]pyrrole-3-carbonitrile
CID 66558368
3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
CID 87275151
5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide
CID 87275165
[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate
CID 87196301

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide (CID 137060548) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide is Cc1noc(C)c1-n1c(C(N)=NO)c2c(c1-c1ccc(O)cc1)CCCC2.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide?
The InChIKey is BLEBQLYRYDHAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-11-17(12(2)27-23-11)24-18(13-7-9-14(25)10-8-13)15-5-3-4-6-16(15)19(24)20(21)22-26/h7-10,25-26H,3-6H2,1-2H3,(H2,21,22).
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide has a molecular weight of 366.42 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide is sourced from PubChem (CID 137060548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).