1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine

C20H32N6 — CID 111127875

IUPAC1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCCCC(CC)CN/C(=N/Cc1ccnc(-n2ccnc2)c1)NCC
InChIInChI=1S/C20H32N6/c1-4-7-8-17(5-2)14-24-20(22-6-3)25-15-18-9-10-23-19(13-18)26-12-11-21-16-26/h9-13,16-17H,4-8,14-15H2,1-3H3,(H2,22,24,25)
InChIKeyPCYZAOCRJWWGNG-UHFFFAOYSA-N
MW356.52 g/mol
LogP3.54
Rot. Bonds10

About 1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine

1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111127875) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111127875
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCCCC(CC)CN/C(=N/Cc1ccnc(-n2ccnc2)c1)NCC
InChIInChI=1S/C20H32N6/c1-4-7-8-17(5-2)14-24-20(22-6-3)25-15-18-9-10-23-19(13-18)26-12-11-21-16-26/h9-13,16-17H,4-8,14-15H2,1-3H3,(H2,22,24,25)
InChIKeyPCYZAOCRJWWGNG-UHFFFAOYSA-N
XLogP3.54
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-(3-methylbutyl)guanidine
CID 110977717
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621985
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549293
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111230685
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111717929
1-ethyl-3-(furan-2-ylmethyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 110937670
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111266846
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109470851
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295951
1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111939867
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111323072
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613734

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine (CID 111127875) is 1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine is CCCCC(CC)CN/C(=N/Cc1ccnc(-n2ccnc2)c1)NCC.
What is the InChIKey of 1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is PCYZAOCRJWWGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6/c1-4-7-8-17(5-2)14-24-20(22-6-3)25-15-18-9-10-23-19(13-18)26-12-11-21-16-26/h9-13,16-17H,4-8,14-15H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine?
1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 356.52 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111127875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).