1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine

C21H25N5 — CID 110947942

IUPAC1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCc1cccc(Cn2ccnc2)c1)NC(C)c1ccccc1
InChIInChI=1S/C21H25N5/c1-17(20-9-4-3-5-10-20)25-21(22-2)24-14-18-7-6-8-19(13-18)15-26-12-11-23-16-26/h3-13,16-17H,14-15H2,1-2H3,(H2,22,24,25)
InChIKeyLUWCAJBXZIZRCQ-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.36
Rot. Bonds6

About 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine

1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine (PubChem CID 110947942) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
PubChem CID110947942
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCc1cccc(Cn2ccnc2)c1)NC(C)c1ccccc1
InChIInChI=1S/C21H25N5/c1-17(20-9-4-3-5-10-20)25-21(22-2)24-14-18-7-6-8-19(13-18)15-26-12-11-23-16-26/h3-13,16-17H,14-15H2,1-2H3,(H2,22,24,25)
InChIKeyLUWCAJBXZIZRCQ-UHFFFAOYSA-N
XLogP3.36
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.36
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'}

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Related Compounds

1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172490
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 110997805
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110997804
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947991
1-[(4-chlorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111131939
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939355
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954403
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192192
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971855
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111853561
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400480

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine?
The IUPAC name of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine (CID 110947942) is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine?
The canonical SMILES for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine is C/N=C(/NCc1cccc(Cn2ccnc2)c1)NC(C)c1ccccc1.
What is the InChIKey of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine?
The InChIKey is LUWCAJBXZIZRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-17(20-9-4-3-5-10-20)25-21(22-2)24-14-18-7-6-8-19(13-18)15-26-12-11-23-16-26/h3-13,16-17H,14-15H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine?
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine has a molecular weight of 347.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 110947942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).