3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine

C18H27N5 — CID 111283295

IUPAC3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine
SMILESCCN/C(=N\CCn1ccnc1)N(C)Cc1ccc(CC)cc1
InChIInChI=1S/C18H27N5/c1-4-16-6-8-17(9-7-16)14-22(3)18(20-5-2)21-11-13-23-12-10-19-15-23/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H,20,21)
InChIKeyNPPPGBUIUBZXQB-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.54
Rot. Bonds7

About 3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine

3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine (PubChem CID 111283295) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine
PubChem CID111283295
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine
SMILESCCN/C(=N\CCn1ccnc1)N(C)Cc1ccc(CC)cc1
InChIInChI=1S/C18H27N5/c1-4-16-6-8-17(9-7-16)14-22(3)18(20-5-2)21-11-13-23-12-10-19-15-23/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H,20,21)
InChIKeyNPPPGBUIUBZXQB-UHFFFAOYSA-N
XLogP2.54
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
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

N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010148
3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide
CID 111283152
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
CID 111306467
3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111283160
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111286486
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111272788
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111500772
2-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111283428
3-ethyl-2-(2-methoxyethyl)-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289253
1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951259
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111514980
1-benzyl-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine
CID 110951910

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine?
The IUPAC name of 3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine (CID 111283295) is 3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine.
What is the SMILES notation for 3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine?
The canonical SMILES for 3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine is CCN/C(=N\CCn1ccnc1)N(C)Cc1ccc(CC)cc1.
What is the InChIKey of 3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine?
The InChIKey is NPPPGBUIUBZXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-4-16-6-8-17(9-7-16)14-22(3)18(20-5-2)21-11-13-23-12-10-19-15-23/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H,20,21).
What are the key properties of 3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine?
3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine has a molecular weight of 313.45 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine is sourced from PubChem (CID 111283295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).