1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine

C20H26FN3O2 — CID 109418456

IUPAC1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(CO)c1)NCC(C)(O)c1ccccc1
InChIInChI=1S/C20H26FN3O2/c1-3-22-19(23-12-15-9-10-18(21)16(11-15)13-25)24-14-20(2,26)17-7-5-4-6-8-17/h4-11,25-26H,3,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyAGBSQKHZQULBHR-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.28
Rot. Bonds7

About 1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine

1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109418456) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine
PubChem CID109418456
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(CO)c1)NCC(C)(O)c1ccccc1
InChIInChI=1S/C20H26FN3O2/c1-3-22-19(23-12-15-9-10-18(21)16(11-15)13-25)24-14-20(2,26)17-7-5-4-6-8-17/h4-11,25-26H,3,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyAGBSQKHZQULBHR-UHFFFAOYSA-N
XLogP2.28
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417142
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418390
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417028
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418128
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417784
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109417897
1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111546207
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417657
3-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]benzamide
CID 109418216
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417259
4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 109417576
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417621

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine (CID 109418456) is 1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\Cc1ccc(F)c(CO)c1)NCC(C)(O)c1ccccc1.
What is the InChIKey of 1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is AGBSQKHZQULBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-3-22-19(23-12-15-9-10-18(21)16(11-15)13-25)24-14-20(2,26)17-7-5-4-6-8-17/h4-11,25-26H,3,12-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine?
1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 359.45 g/mol, XLogP of 2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109418456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).