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

C20H23N5 — CID 111064098

IUPAC1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(Cn3ccnc3)cc2)c1
InChIInChI=1S/C20H23N5/c1-2-16-4-3-5-19(12-16)24-20(21)23-13-17-6-8-18(9-7-17)14-25-11-10-22-15-25/h3-12,15H,2,13-14H2,1H3,(H3,21,23,24)
InChIKeyALFMCLXZFHAYEZ-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.42
Rot. Bonds6

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

1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111064098) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111064098
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(Cn3ccnc3)cc2)c1
InChIInChI=1S/C20H23N5/c1-2-16-4-3-5-19(12-16)24-20(21)23-13-17-6-8-18(9-7-17)14-25-11-10-22-15-25/h3-12,15H,2,13-14H2,1H3,(H3,21,23,24)
InChIKeyALFMCLXZFHAYEZ-UHFFFAOYSA-N
XLogP3.42
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.42
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

2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111064053
2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111090735
1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053403
1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035328
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111064058
1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 75532376
2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111064066
1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064081
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine
CID 111054127
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111036450
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111817135

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111064098) is 1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is CCc1cccc(N/C(N)=N/Cc2ccc(Cn3ccnc3)cc2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is ALFMCLXZFHAYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-2-16-4-3-5-19(12-16)24-20(21)23-13-17-6-8-18(9-7-17)14-25-11-10-22-15-25/h3-12,15H,2,13-14H2,1H3,(H3,21,23,24).
What are the key properties of 1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 333.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111064098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).