1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine

C22H33ClFN5O — CID 111569003

IUPAC1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C22H33ClFN5O/c1-7-25-21(26-13-18-15(2)28-29(16(18)3)10-11-30-6)27-14-22(4,5)19-9-8-17(24)12-20(19)23/h8-9,12H,7,10-11,13-14H2,1-6H3,(H2,25,26,27)
InChIKeyOVXDKNUOGBBAKY-UHFFFAOYSA-N
MW437.99 g/mol
LogP3.97
Rot. Bonds9

About 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine (PubChem CID 111569003) has the molecular formula C22H33ClFN5O and a molecular weight of 437.99 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
PubChem CID111569003
Molecular FormulaC22H33ClFN5O
Molecular Weight437.99 g/mol
Exact Mass437.24
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C22H33ClFN5O/c1-7-25-21(26-13-18-15(2)28-29(16(18)3)10-11-30-6)27-14-22(4,5)19-9-8-17(24)12-20(19)23/h8-9,12H,7,10-11,13-14H2,1-6H3,(H2,25,26,27)
InChIKeyOVXDKNUOGBBAKY-UHFFFAOYSA-N
XLogP3.97
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 53.97
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-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111569322
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 110939838
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111569294
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-propylguanidine
CID 111228383
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 110939837
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111357626
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111716828
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980353
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111569141
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111569104
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111569079
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111592680

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine (CID 111569003) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine is CCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCC(C)(C)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
The InChIKey is OVXDKNUOGBBAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClFN5O/c1-7-25-21(26-13-18-15(2)28-29(16(18)3)10-11-30-6)27-14-22(4,5)19-9-8-17(24)12-20(19)23/h8-9,12H,7,10-11,13-14H2,1-6H3,(H2,25,26,27).
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine has a molecular weight of 437.99 g/mol, XLogP of 3.97, 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-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine is sourced from PubChem (CID 111569003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).