1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine

C21H35FN4O — CID 111784977

IUPAC1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)NCCCN1CCCCCC1
InChIInChI=1S/C21H35FN4O/c1-3-23-21(24-11-8-14-26-12-6-4-5-7-13-26)25-16-18-9-10-20(22)19(15-18)17-27-2/h9-10,15H,3-8,11-14,16-17H2,1-2H3,(H2,23,24,25)
InChIKeyYJLLTOUGMYDCEI-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.29
Rot. Bonds9

About 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine

1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine (PubChem CID 111784977) has the molecular formula C21H35FN4O and a molecular weight of 378.54 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
PubChem CID111784977
Molecular FormulaC21H35FN4O
Molecular Weight378.54 g/mol
Exact Mass378.28
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)NCCCN1CCCCCC1
InChIInChI=1S/C21H35FN4O/c1-3-23-21(24-11-8-14-26-12-6-4-5-7-13-26)25-16-18-9-10-20(22)19(15-18)17-27-2/h9-10,15H,3-8,11-14,16-17H2,1-2H3,(H2,23,24,25)
InChIKeyYJLLTOUGMYDCEI-UHFFFAOYSA-N
XLogP3.29
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108952
1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111782612
1-(3-butoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111783070
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181682
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416087
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473260
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111782797
1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine
CID 111325016
methyl 4-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162280
1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111547151
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111785602
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781401

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine (CID 111784977) is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(F)c(COC)c1)NCCCN1CCCCCC1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
The InChIKey is YJLLTOUGMYDCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN4O/c1-3-23-21(24-11-8-14-26-12-6-4-5-7-13-26)25-16-18-9-10-20(22)19(15-18)17-27-2/h9-10,15H,3-8,11-14,16-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine has a molecular weight of 378.54 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111784977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).