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

C21H31FN6O — CID 111313606

IUPAC1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2C)c(F)c1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C21H31FN6O/c1-16-24-7-8-28(16)19-6-5-17(13-18(19)22)14-25-20(23-4)26-15-21(2,3)27-9-11-29-12-10-27/h5-8,13H,9-12,14-15H2,1-4H3,(H2,23,25,26)
InChIKeyBXBLDLPYKPKCMF-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.10
Rot. Bonds6

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

1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111313606) has the molecular formula C21H31FN6O and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111313606
Molecular FormulaC21H31FN6O
Molecular Weight402.52 g/mol
Exact Mass402.25
IUPAC Name1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2C)c(F)c1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C21H31FN6O/c1-16-24-7-8-28(16)19-6-5-17(13-18(19)22)14-25-20(23-4)26-15-21(2,3)27-9-11-29-12-10-27/h5-8,13H,9-12,14-15H2,1-4H3,(H2,23,25,26)
InChIKeyBXBLDLPYKPKCMF-UHFFFAOYSA-N
XLogP2.10
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.10
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

1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315699
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183053
tert-butyl N-[2-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884201
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871343
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314748
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135517
2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314130
tert-butyl N-[3-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886393
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377076
tert-butyl N-[3-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886392
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947902
1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111247171

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111313606) is 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is C/N=C(/NCc1ccc(-n2ccnc2C)c(F)c1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is BXBLDLPYKPKCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN6O/c1-16-24-7-8-28(16)19-6-5-17(13-18(19)22)14-25-20(23-4)26-15-21(2,3)27-9-11-29-12-10-27/h5-8,13H,9-12,14-15H2,1-4H3,(H2,23,25,26).
What are the key properties of 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 402.52 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111313606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).