1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine

C19H28FN5O — CID 111944435

IUPAC1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCc1ccc(-n2ccnc2C)c(F)c1
InChIInChI=1S/C19H28FN5O/c1-4-26-12-6-5-9-23-19(21-3)24-14-16-7-8-18(17(20)13-16)25-11-10-22-15(25)2/h7-8,10-11,13H,4-6,9,12,14H2,1-3H3,(H2,21,23,24)
InChIKeyYZCWIDCDELPGQR-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.80
Rot. Bonds9

About 1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine

1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine (PubChem CID 111944435) has the molecular formula C19H28FN5O and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
PubChem CID111944435
Molecular FormulaC19H28FN5O
Molecular Weight361.47 g/mol
Exact Mass361.23
IUPAC Name1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCc1ccc(-n2ccnc2C)c(F)c1
InChIInChI=1S/C19H28FN5O/c1-4-26-12-6-5-9-23-19(21-3)24-14-16-7-8-18(17(20)13-16)25-11-10-22-15(25)2/h7-8,10-11,13H,4-6,9,12,14H2,1-3H3,(H2,21,23,24)
InChIKeyYZCWIDCDELPGQR-UHFFFAOYSA-N
XLogP2.80
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tert-butyl N-[3-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886393
1-(3-ethoxypropyl)-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine
CID 111224811
tert-butyl N-[3-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886392
1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111718108
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135517
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183053
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387356
tert-butyl N-[2-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884201
1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111247171
1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111224813
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377076
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871343

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine (CID 111944435) is 1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine is CCOCCCCN/C(=N\C)NCc1ccc(-n2ccnc2C)c(F)c1.
What is the InChIKey of 1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
The InChIKey is YZCWIDCDELPGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O/c1-4-26-12-6-5-9-23-19(21-3)24-14-16-7-8-18(17(20)13-16)25-11-10-22-15(25)2/h7-8,10-11,13H,4-6,9,12,14H2,1-3H3,(H2,21,23,24).
What are the key properties of 1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine has a molecular weight of 361.47 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111944435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).