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

C21H28ClFN4O2 — CID 111569185

IUPAC1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccnc1OCCOC)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C21H28ClFN4O2/c1-21(2,17-8-7-16(23)12-18(17)22)14-27-20(24-3)26-13-15-6-5-9-25-19(15)29-11-10-28-4/h5-9,12H,10-11,13-14H2,1-4H3,(H2,24,26,27)
InChIKeyVRDLTZOZWKAXOD-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.54
Rot. Bonds9

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

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111569185) has the molecular formula C21H28ClFN4O2 and a molecular weight of 422.93 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID111569185
Molecular FormulaC21H28ClFN4O2
Molecular Weight422.93 g/mol
Exact Mass422.19
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccnc1OCCOC)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C21H28ClFN4O2/c1-21(2,17-8-7-16(23)12-18(17)22)14-27-20(24-3)26-13-15-6-5-9-25-19(15)29-11-10-28-4/h5-9,12H,10-11,13-14H2,1-4H3,(H2,24,26,27)
InChIKeyVRDLTZOZWKAXOD-UHFFFAOYSA-N
XLogP3.54
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.54
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'}

Analyze 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111569107
1-[2-(3-fluorophenyl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111394835
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111569262
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974087
1-[(2-ethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111881791
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111569322
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111569369
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968504
1-[2-(3-chlorophenyl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111357558
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111569104
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111569368
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180252

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 111569185) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine is C/N=C(\NCc1cccnc1OCCOC)NCC(C)(C)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is VRDLTZOZWKAXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN4O2/c1-21(2,17-8-7-16(23)12-18(17)22)14-27-20(24-3)26-13-15-6-5-9-25-19(15)29-11-10-28-4/h5-9,12H,10-11,13-14H2,1-4H3,(H2,24,26,27).
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 422.93 g/mol, XLogP of 3.54, 9 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-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111569185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).