1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine

C22H25N5 — CID 111856666

IUPAC1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1-n1ccnc1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C22H25N5/c1-23-21(26-16-22(11-12-22)19-8-3-2-4-9-19)25-15-18-7-5-6-10-20(18)27-14-13-24-17-27/h2-10,13-14,17H,11-12,15-16H2,1H3,(H2,23,25,26)
InChIKeyPOEKBBWRVLLGCG-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.27
Rot. Bonds6

About 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine

1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine (PubChem CID 111856666) has the molecular formula C22H25N5 and a molecular weight of 359.48 g/mol. Its IUPAC name is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
PubChem CID111856666
Molecular FormulaC22H25N5
Molecular Weight359.48 g/mol
Exact Mass359.21
IUPAC Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1-n1ccnc1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C22H25N5/c1-23-21(26-16-22(11-12-22)19-8-3-2-4-9-19)25-15-18-7-5-6-10-20(18)27-14-13-24-17-27/h2-10,13-14,17H,11-12,15-16H2,1H3,(H2,23,25,26)
InChIKeyPOEKBBWRVLLGCG-UHFFFAOYSA-N
XLogP3.27
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.27
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-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954851
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359195
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855674
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342353
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610038
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855673
1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110997377
1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880778
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897883
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939233
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676770
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111265852

Frequently Asked Questions

What is the IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine (CID 111856666) is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine is C/N=C(/NCc1ccccc1-n1ccnc1)NCC1(c2ccccc2)CC1.
What is the InChIKey of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The InChIKey is POEKBBWRVLLGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5/c1-23-21(26-16-22(11-12-22)19-8-3-2-4-9-19)25-15-18-7-5-6-10-20(18)27-14-13-24-17-27/h2-10,13-14,17H,11-12,15-16H2,1H3,(H2,23,25,26).
What are the key properties of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine has a molecular weight of 359.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111856666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).