2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine

C20H29ClFN5 — CID 111569285

IUPAC2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(F)cc1Cl)NCCCc1cnn(C)c1
InChIInChI=1S/C20H29ClFN5/c1-5-23-19(24-10-6-7-15-12-26-27(4)13-15)25-14-20(2,3)17-9-8-16(22)11-18(17)21/h8-9,11-13H,5-7,10,14H2,1-4H3,(H2,23,24,25)
InChIKeyXXOVWXCSFZVKIY-UHFFFAOYSA-N
MW393.94 g/mol
LogP3.68
Rot. Bonds8

About 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine

2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111569285) has the molecular formula C20H29ClFN5 and a molecular weight of 393.94 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111569285
Molecular FormulaC20H29ClFN5
Molecular Weight393.94 g/mol
Exact Mass393.21
IUPAC Name2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(F)cc1Cl)NCCCc1cnn(C)c1
InChIInChI=1S/C20H29ClFN5/c1-5-23-19(24-10-6-7-15-12-26-27(4)13-15)25-14-20(2,3)17-9-8-16(22)11-18(17)21/h8-9,11-13H,5-7,10,14H2,1-4H3,(H2,23,24,25)
InChIKeyXXOVWXCSFZVKIY-UHFFFAOYSA-N
XLogP3.68
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111569252
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111611110
2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111569202
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111660844
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111132089
N-[2-[[N'-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111569215
2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111569209
1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111690640
2-(cyclopropylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111869810
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111846182
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111684504
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940859

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111569285) is 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\CC(C)(C)c1ccc(F)cc1Cl)NCCCc1cnn(C)c1.
What is the InChIKey of 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is XXOVWXCSFZVKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFN5/c1-5-23-19(24-10-6-7-15-12-26-27(4)13-15)25-14-20(2,3)17-9-8-16(22)11-18(17)21/h8-9,11-13H,5-7,10,14H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 393.94 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111569285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).