1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine

C18H22ClFN4 — CID 111569107

IUPAC1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccccn1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C18H22ClFN4/c1-18(2,15-8-7-13(20)10-16(15)19)12-24-17(21-3)23-11-14-6-4-5-9-22-14/h4-10H,11-12H2,1-3H3,(H2,21,23,24)
InChIKeyZYVZBGRYEDEESH-UHFFFAOYSA-N
MW348.85 g/mol
LogP3.52
Rot. Bonds5

About 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 111569107) has the molecular formula C18H22ClFN4 and a molecular weight of 348.85 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
PubChem CID111569107
Molecular FormulaC18H22ClFN4
Molecular Weight348.85 g/mol
Exact Mass348.15
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccccn1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C18H22ClFN4/c1-18(2,15-8-7-13(20)10-16(15)19)12-24-17(21-3)23-11-14-6-4-5-9-22-14/h4-10H,11-12H2,1-3H3,(H2,21,23,24)
InChIKeyZYVZBGRYEDEESH-UHFFFAOYSA-N
XLogP3.52
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111569141
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968678
1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970738
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111569104
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111569257
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111569185
1-[2-(2-chlorophenyl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191984
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111569369
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111569368
2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985849
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111569241
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111569413

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (CID 111569107) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is C/N=C(\NCc1ccccn1)NCC(C)(C)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is ZYVZBGRYEDEESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4/c1-18(2,15-8-7-13(20)10-16(15)19)12-24-17(21-3)23-11-14-6-4-5-9-22-14/h4-10H,11-12H2,1-3H3,(H2,21,23,24).
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 348.85 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 111569107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).