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

C23H35FN6O — CID 111368545

IUPAC1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C23H35FN6O/c1-5-25-23(28-14-20-16-29(10-11-31-20)15-17(2)3)27-13-19-6-7-22(21(24)12-19)30-9-8-26-18(30)4/h6-9,12,17,20H,5,10-11,13-16H2,1-4H3,(H2,25,27,28)
InChIKeyCFIPFMNHKCSFAV-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.73
Rot. Bonds8

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

1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111368545) has the molecular formula C23H35FN6O and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111368545
Molecular FormulaC23H35FN6O
Molecular Weight430.57 g/mol
Exact Mass430.29
IUPAC Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C23H35FN6O/c1-5-25-23(28-14-20-16-29(10-11-31-20)15-17(2)3)27-13-19-6-7-22(21(24)12-19)30-9-8-26-18(30)4/h6-9,12,17,20H,5,10-11,13-16H2,1-4H3,(H2,25,27,28)
InChIKeyCFIPFMNHKCSFAV-UHFFFAOYSA-N
XLogP2.73
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.73
H-Bond Donors ≤ 52
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

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111831422
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111831421
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111368827
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971544
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111767174
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111775850
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319060
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000449
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584120
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369911
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611020
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111369517

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111368545) is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is CFIPFMNHKCSFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN6O/c1-5-25-23(28-14-20-16-29(10-11-31-20)15-17(2)3)27-13-19-6-7-22(21(24)12-19)30-9-8-26-18(30)4/h6-9,12,17,20H,5,10-11,13-16H2,1-4H3,(H2,25,27,28).
What are the key properties of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 430.57 g/mol, XLogP of 2.73, 8 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-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111368545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).