1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine

C26H26FN5 — CID 111877411

IUPAC1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(F)c1)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C26H26FN5/c1-28-26(30-16-21-5-4-7-24(27)15-21)31-17-23-6-2-3-8-25(23)22-11-9-20(10-12-22)18-32-14-13-29-19-32/h2-15,19H,16-18H2,1H3,(H2,28,30,31)
InChIKeyXQZPCAWEUAEBDA-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.60
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine

1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine (PubChem CID 111877411) has the molecular formula C26H26FN5 and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine
PubChem CID111877411
Molecular FormulaC26H26FN5
Molecular Weight427.53 g/mol
Exact Mass427.22
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(F)c1)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C26H26FN5/c1-28-26(30-16-21-5-4-7-24(27)15-21)31-17-23-6-2-3-8-25(23)22-11-9-20(10-12-22)18-32-14-13-29-19-32/h2-15,19H,16-18H2,1H3,(H2,28,30,31)
InChIKeyXQZPCAWEUAEBDA-UHFFFAOYSA-N
XLogP4.60
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251598
1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978036
1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974792
1-[(2,5-difluorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111902398
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360417
1-[(4-chlorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111131939
1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111709546
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111853561
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216017
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111846534
1-[(2-ethoxyphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111881073
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445432

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine (CID 111877411) is 1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1cccc(F)c1)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine?
The InChIKey is XQZPCAWEUAEBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5/c1-28-26(30-16-21-5-4-7-24(27)15-21)31-17-23-6-2-3-8-25(23)22-11-9-20(10-12-22)18-32-14-13-29-19-32/h2-15,19H,16-18H2,1H3,(H2,28,30,31).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine?
1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine has a molecular weight of 427.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111877411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).