1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine

C18H22FN3O4 — CID 134091710

IUPAC1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCOc1ccccc1C/N=C(\NCC(O)CO)Nc1cc(F)ccc1O
InChIInChI=1S/C18H22FN3O4/c1-26-17-5-3-2-4-12(17)9-20-18(21-10-14(24)11-23)22-15-8-13(19)6-7-16(15)25/h2-8,14,23-25H,9-11H2,1H3,(H2,20,21,22)
InChIKeyWIHLJALULBVLPD-UHFFFAOYSA-N
MW363.39 g/mol
LogP1.45
Rot. Bonds7

About 1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine

1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine (PubChem CID 134091710) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
PubChem CID134091710
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCOc1ccccc1C/N=C(\NCC(O)CO)Nc1cc(F)ccc1O
InChIInChI=1S/C18H22FN3O4/c1-26-17-5-3-2-4-12(17)9-20-18(21-10-14(24)11-23)22-15-8-13(19)6-7-16(15)25/h2-8,14,23-25H,9-11H2,1H3,(H2,20,21,22)
InChIKeyWIHLJALULBVLPD-UHFFFAOYSA-N
XLogP1.45
TPSA106.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134091697
2-[(2-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-(4-hydroxy-2-methylphenyl)guanidine
CID 134088882
1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216894
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 109409917
N-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)propanamide
CID 66175795
2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111216379
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215881
1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216744
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217826
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111989142
2-[(4-fluoro-2-methoxyanilino)methyl]phenol
CID 54968351
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111793849

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine (CID 134091710) is 1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine is COc1ccccc1C/N=C(\NCC(O)CO)Nc1cc(F)ccc1O.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine?
The InChIKey is WIHLJALULBVLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-26-17-5-3-2-4-12(17)9-20-18(21-10-14(24)11-23)22-15-8-13(19)6-7-16(15)25/h2-8,14,23-25H,9-11H2,1H3,(H2,20,21,22).
What are the key properties of 1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine?
1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine has a molecular weight of 363.39 g/mol, XLogP of 1.45, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 134091710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).