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

C21H24ClFN6 — CID 111569413

IUPAC1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccnc(-n2ccnc2)c1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C21H24ClFN6/c1-21(2,17-5-4-16(23)11-18(17)22)13-28-20(24-3)27-12-15-6-7-26-19(10-15)29-9-8-25-14-29/h4-11,14H,12-13H2,1-3H3,(H2,24,27,28)
InChIKeyWMGVVLHQOVSDEP-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.70
Rot. Bonds6

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

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine (PubChem CID 111569413) has the molecular formula C21H24ClFN6 and a molecular weight of 414.92 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
PubChem CID111569413
Molecular FormulaC21H24ClFN6
Molecular Weight414.92 g/mol
Exact Mass414.17
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccnc(-n2ccnc2)c1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C21H24ClFN6/c1-21(2,17-5-4-16(23)11-18(17)22)13-28-20(24-3)27-12-15-6-7-26-19(10-15)29-9-8-25-14-29/h4-11,14H,12-13H2,1-3H3,(H2,24,27,28)
InChIKeyWMGVVLHQOVSDEP-UHFFFAOYSA-N
XLogP3.70
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.70
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-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 109465250
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111229723
1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 110952946
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111569065
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111569107
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111569257
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111639551
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111569104
1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111685053
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005179
1-(3,3-diphenylpropyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111233727

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine (CID 111569413) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccnc(-n2ccnc2)c1)NCC(C)(C)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is WMGVVLHQOVSDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6/c1-21(2,17-5-4-16(23)11-18(17)22)13-28-20(24-3)27-12-15-6-7-26-19(10-15)29-9-8-25-14-29/h4-11,14H,12-13H2,1-3H3,(H2,24,27,28).
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 414.92 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111569413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).