1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine

C24H30FN5O2 — CID 109461018

IUPAC1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C24H30FN5O2/c1-4-26-24(29-20-7-5-8-21(16-20)32-14-6-13-31-3)28-17-19-9-10-23(22(25)15-19)30-12-11-27-18(30)2/h5,7-12,15-16H,4,6,13-14,17H2,1-3H3,(H2,26,28,29)
InChIKeyLXVHJRXWLQVGLN-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.31
Rot. Bonds10

About 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine

1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine (PubChem CID 109461018) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
PubChem CID109461018
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C24H30FN5O2/c1-4-26-24(29-20-7-5-8-21(16-20)32-14-6-13-31-3)28-17-19-9-10-23(22(25)15-19)30-12-11-27-18(30)2/h5,7-12,15-16H,4,6,13-14,17H2,1-3H3,(H2,26,28,29)
InChIKeyLXVHJRXWLQVGLN-UHFFFAOYSA-N
XLogP4.31
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
CID 111182678
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000449
1-(3-ethoxypropyl)-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine
CID 111224811
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182677
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460644
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111338931
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461262
methyl N-[4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]phenyl]carbamate
CID 109460588
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 109462440
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110967740
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266772

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine (CID 109461018) is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The InChIKey is LXVHJRXWLQVGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-4-26-24(29-20-7-5-8-21(16-20)32-14-6-13-31-3)28-17-19-9-10-23(22(25)15-19)30-12-11-27-18(30)2/h5,7-12,15-16H,4,6,13-14,17H2,1-3H3,(H2,26,28,29).
What are the key properties of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine has a molecular weight of 439.54 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine is sourced from PubChem (CID 109461018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).