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

C23H34FN5O2 — CID 111643994

IUPAC1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCCCOCC1CCOCC1
InChIInChI=1S/C23H34FN5O2/c1-3-25-23(27-9-4-12-31-17-19-7-13-30-14-8-19)28-16-20-5-6-22(21(24)15-20)29-11-10-26-18(29)2/h5-6,10-11,15,19H,3-4,7-9,12-14,16-17H2,1-2H3,(H2,25,27,28)
InChIKeyHLNSDMVNAAMKLS-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.21
Rot. Bonds10

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

1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111643994) has the molecular formula C23H34FN5O2 and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111643994
Molecular FormulaC23H34FN5O2
Molecular Weight431.56 g/mol
Exact Mass431.27
IUPAC Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCCCOCC1CCOCC1
InChIInChI=1S/C23H34FN5O2/c1-3-25-23(27-9-4-12-31-17-19-7-13-30-14-8-19)28-16-20-5-6-22(21(24)15-20)29-11-10-26-18(29)2/h5-6,10-11,15,19H,3-4,7-9,12-14,16-17H2,1-2H3,(H2,25,27,28)
InChIKeyHLNSDMVNAAMKLS-UHFFFAOYSA-N
XLogP3.21
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.21
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-(3-ethoxypropyl)-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine
CID 111224811
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644331
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971544
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642592
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643933
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647402
N-[2-[[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927266
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643073
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000449
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine
CID 111563402
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642619
1-(3-ethoxypropyl)-3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111224700

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111643994) is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCCCOCC1CCOCC1.
What is the InChIKey of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is HLNSDMVNAAMKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN5O2/c1-3-25-23(27-9-4-12-31-17-19-7-13-30-14-8-19)28-16-20-5-6-22(21(24)15-20)29-11-10-26-18(29)2/h5-6,10-11,15,19H,3-4,7-9,12-14,16-17H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 431.56 g/mol, XLogP of 3.21, 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-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111643994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).