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

C21H27FN4O2 — CID 111638172

IUPAC1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OCCOC)nc1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C21H27FN4O2/c1-23-20(25-14-16-6-7-19(24-13-16)28-11-10-27-2)26-15-21(8-9-21)17-4-3-5-18(22)12-17/h3-7,12-13H,8-11,14-15H2,1-2H3,(H2,23,25,26)
InChIKeyUFPLXWLHZZATHS-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.64
Rot. Bonds9

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

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111638172) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID111638172
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OCCOC)nc1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C21H27FN4O2/c1-23-20(25-14-16-6-7-19(24-13-16)28-11-10-27-2)26-15-21(8-9-21)17-4-3-5-18(22)12-17/h3-7,12-13H,8-11,14-15H2,1-2H3,(H2,23,25,26)
InChIKeyUFPLXWLHZZATHS-UHFFFAOYSA-N
XLogP2.64
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111638563
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111638161
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
CID 111639344
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111639048
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111639047
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111638448
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852495
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
CID 111638996
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856409
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111638400
N-ethyl-3-[[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111638338
methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111639230

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 111638172) is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccc(OCCOC)nc1)NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is UFPLXWLHZZATHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-23-20(25-14-16-6-7-19(24-13-16)28-11-10-27-2)26-15-21(8-9-21)17-4-3-5-18(22)12-17/h3-7,12-13H,8-11,14-15H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 386.47 g/mol, XLogP of 2.64, 9 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-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111638172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).