4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C17H22FN5O3 — CID 158752739

IUPAC4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1cc(/N=C(\NO)c2nonc2COC2CCC(N)CC2)ccc1F
InChIInChI=1S/C17H22FN5O3/c1-10-8-12(4-7-14(10)18)20-17(21-24)16-15(22-26-23-16)9-25-13-5-2-11(19)3-6-13/h4,7-8,11,13,24H,2-3,5-6,9,19H2,1H3,(H,20,21)
InChIKeyGNMVLQQGPZHHLJ-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.36
Rot. Bonds5

About 4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 158752739) has the molecular formula C17H22FN5O3 and a molecular weight of 363.39 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID158752739
Molecular FormulaC17H22FN5O3
Molecular Weight363.39 g/mol
Exact Mass363.17
IUPAC Name4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1cc(/N=C(\NO)c2nonc2COC2CCC(N)CC2)ccc1F
InChIInChI=1S/C17H22FN5O3/c1-10-8-12(4-7-14(10)18)20-17(21-24)16-15(22-26-23-16)9-25-13-5-2-11(19)3-6-13/h4,7-8,11,13,24H,2-3,5-6,9,19H2,1H3,(H,20,21)
InChIKeyGNMVLQQGPZHHLJ-UHFFFAOYSA-N
XLogP2.36
TPSA118.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 160779501
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(2-phenoxyethoxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 161276322
N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 165057506
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(hydroxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 135520680
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-methoxyphenoxy)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135581877
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfinyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157479978
4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158692010
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159454956
4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 138737795
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157380207
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(4-hydroxycyclohexyl)amino]-1,2,5-oxadiazole-3-carboximidamide
CID 137462278
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 158752739) is 4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is Cc1cc(/N=C(\NO)c2nonc2COC2CCC(N)CC2)ccc1F.
What is the InChIKey of 4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is GNMVLQQGPZHHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O3/c1-10-8-12(4-7-14(10)18)20-17(21-24)16-15(22-26-23-16)9-25-13-5-2-11(19)3-6-13/h4,7-8,11,13,24H,2-3,5-6,9,19H2,1H3,(H,20,21).
What are the key properties of 4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 363.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 158752739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).