1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine

C23H30N6 — CID 109465250

IUPAC1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
SMILESCCc1ccc(C(C)(C)CN/C(=N\C)NCc2ccnc(-n3ccnc3)c2)cc1
InChIInChI=1S/C23H30N6/c1-5-18-6-8-20(9-7-18)23(2,3)16-28-22(24-4)27-15-19-10-11-26-21(14-19)29-13-12-25-17-29/h6-14,17H,5,15-16H2,1-4H3,(H2,24,27,28)
InChIKeyZLNFJGIZQFIKBS-UHFFFAOYSA-N
MW390.54 g/mol
LogP3.47
Rot. Bonds7

About 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine

1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine (PubChem CID 109465250) has the molecular formula C23H30N6 and a molecular weight of 390.54 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
PubChem CID109465250
Molecular FormulaC23H30N6
Molecular Weight390.54 g/mol
Exact Mass390.25
IUPAC Name1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
SMILESCCc1ccc(C(C)(C)CN/C(=N\C)NCc2ccnc(-n3ccnc3)c2)cc1
InChIInChI=1S/C23H30N6/c1-5-18-6-8-20(9-7-18)23(2,3)16-28-22(24-4)27-15-19-10-11-26-21(14-19)29-13-12-25-17-29/h6-14,17H,5,15-16H2,1-4H3,(H2,24,27,28)
InChIKeyZLNFJGIZQFIKBS-UHFFFAOYSA-N
XLogP3.47
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 53.47
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-[2-(3-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111625748
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111569413
1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 110952946
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111229723
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 109465046
1-(3,3-diphenylpropyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111233727
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005179
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614953
1-(3-ethoxy-4-methylpentyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111718548
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111947768
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607985
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948111

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine (CID 109465250) is 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine is CCc1ccc(C(C)(C)CN/C(=N\C)NCc2ccnc(-n3ccnc3)c2)cc1.
What is the InChIKey of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is ZLNFJGIZQFIKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6/c1-5-18-6-8-20(9-7-18)23(2,3)16-28-22(24-4)27-15-19-10-11-26-21(14-19)29-13-12-25-17-29/h6-14,17H,5,15-16H2,1-4H3,(H2,24,27,28).
What are the key properties of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 390.54 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 109465250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).