1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine

C21H23FN6 — CID 111639344

IUPAC1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(-n2ccnc2)nc1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C21H23FN6/c1-23-20(27-14-21(7-8-21)17-3-2-4-18(22)11-17)26-13-16-5-6-19(25-12-16)28-10-9-24-15-28/h2-6,9-12,15H,7-8,13-14H2,1H3,(H2,23,26,27)
InChIKeyQGFBFKOQSWBWSM-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.80
Rot. Bonds6

About 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine (PubChem CID 111639344) has the molecular formula C21H23FN6 and a molecular weight of 378.46 g/mol. Its IUPAC name is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
PubChem CID111639344
Molecular FormulaC21H23FN6
Molecular Weight378.46 g/mol
Exact Mass378.20
IUPAC Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(-n2ccnc2)nc1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C21H23FN6/c1-23-20(27-14-21(7-8-21)17-3-2-4-18(22)11-17)26-13-16-5-6-19(25-12-16)28-10-9-24-15-28/h2-6,9-12,15H,7-8,13-14H2,1H3,(H2,23,26,27)
InChIKeyQGFBFKOQSWBWSM-UHFFFAOYSA-N
XLogP2.80
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.80
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-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111639551
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111638563
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111638172
1-[2-(4-fluorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111229870
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244562
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111638400
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111639048
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178140
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893501
1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111358263
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111639047
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111639181

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine (CID 111639344) is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(-n2ccnc2)nc1)NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is QGFBFKOQSWBWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6/c1-23-20(27-14-21(7-8-21)17-3-2-4-18(22)11-17)26-13-16-5-6-19(25-12-16)28-10-9-24-15-28/h2-6,9-12,15H,7-8,13-14H2,1H3,(H2,23,26,27).
What are the key properties of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine?
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 378.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111639344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).