N'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide

C17H20FN3O2 — CID 143645683

IUPACN'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide
SMILESCOc1cc(/N=C/N)c(C(C)Nc2ccc(F)c(C)c2)cc1O
InChIInChI=1S/C17H20FN3O2/c1-10-6-12(4-5-14(10)18)21-11(2)13-7-16(22)17(23-3)8-15(13)20-9-19/h4-9,11,21-22H,1-3H3,(H2,19,20)
InChIKeyKZYOXTUNXJIPNU-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.64
Rot. Bonds5

About N'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide

N'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide (PubChem CID 143645683) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is N'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide.

Molecular Properties

Compound NameN'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide
PubChem CID143645683
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC NameN'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide
SMILESCOc1cc(/N=C/N)c(C(C)Nc2ccc(F)c(C)c2)cc1O
InChIInChI=1S/C17H20FN3O2/c1-10-6-12(4-5-14(10)18)21-11(2)13-7-16(22)17(23-3)8-15(13)20-9-19/h4-9,11,21-22H,1-3H3,(H2,19,20)
InChIKeyKZYOXTUNXJIPNU-UHFFFAOYSA-N
XLogP3.64
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide?
The IUPAC name of N'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide (CID 143645683) is N'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide.
What is the SMILES notation for N'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide?
The canonical SMILES for N'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide is COc1cc(/N=C/N)c(C(C)Nc2ccc(F)c(C)c2)cc1O.
What is the InChIKey of N'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide?
The InChIKey is KZYOXTUNXJIPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-10-6-12(4-5-14(10)18)21-11(2)13-7-16(22)17(23-3)8-15(13)20-9-19/h4-9,11,21-22H,1-3H3,(H2,19,20).
What are the key properties of N'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide?
N'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide has a molecular weight of 317.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[1-(4-fluoro-3-methylanilino)ethyl]-4-hydroxy-5-methoxyphenyl]methanimidamide is sourced from PubChem (CID 143645683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).