1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C21H28FN3O4 — CID 111376996

IUPAC1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C21H28FN3O4/c1-5-23-21(25-13-17(26)15-6-8-16(22)9-7-15)24-12-14-10-18(27-2)20(29-4)19(11-14)28-3/h6-11,17,26H,5,12-13H2,1-4H3,(H2,23,24,25)
InChIKeyWGNBHGIOFFALTA-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.64
Rot. Bonds9

About 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111376996) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111376996
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C21H28FN3O4/c1-5-23-21(25-13-17(26)15-6-8-16(22)9-7-15)24-12-14-10-18(27-2)20(29-4)19(11-14)28-3/h6-11,17,26H,5,12-13H2,1-4H3,(H2,23,24,25)
InChIKeyWGNBHGIOFFALTA-UHFFFAOYSA-N
XLogP2.64
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-ethyl-3-(2-phenylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111343239
1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377557
1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111969035
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111378017
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376005
2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111376542
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111788699
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420569
1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111969034
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377102
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111503541
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111998953

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111376996) is 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(O)c1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is WGNBHGIOFFALTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4/c1-5-23-21(25-13-17(26)15-6-8-16(22)9-7-15)24-12-14-10-18(27-2)20(29-4)19(11-14)28-3/h6-11,17,26H,5,12-13H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 405.47 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111376996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).