2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine

C19H21N5 — CID 111064053

IUPAC2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/Cc2ccc(Cn3ccnc3)cc2)c1
InChIInChI=1S/C19H21N5/c1-15-3-2-4-18(11-15)23-19(20)22-12-16-5-7-17(8-6-16)13-24-10-9-21-14-24/h2-11,14H,12-13H2,1H3,(H3,20,22,23)
InChIKeyGUXFEIGNDSOYPG-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.17
Rot. Bonds5

About 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine

2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine (PubChem CID 111064053) has the molecular formula C19H21N5 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine
PubChem CID111064053
Molecular FormulaC19H21N5
Molecular Weight319.41 g/mol
Exact Mass319.18
IUPAC Name2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/Cc2ccc(Cn3ccnc3)cc2)c1
InChIInChI=1S/C19H21N5/c1-15-3-2-4-18(11-15)23-19(20)22-12-16-5-7-17(8-6-16)13-24-10-9-21-14-24/h2-11,14H,12-13H2,1H3,(H3,20,22,23)
InChIKeyGUXFEIGNDSOYPG-UHFFFAOYSA-N
XLogP3.17
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.17
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-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064098
2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111090735
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111088438
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111089191
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111033118
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111036067
1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 75532376
1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111064058
1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111081414
1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053610
1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111052104

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine (CID 111064053) is 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/Cc2ccc(Cn3ccnc3)cc2)c1.
What is the InChIKey of 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine?
The InChIKey is GUXFEIGNDSOYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5/c1-15-3-2-4-18(11-15)23-19(20)22-12-16-5-7-17(8-6-16)13-24-10-9-21-14-24/h2-11,14H,12-13H2,1H3,(H3,20,22,23).
What are the key properties of 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine?
2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine has a molecular weight of 319.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111064053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).