1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine

C20H30F2N6 — CID 111795259

IUPAC1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCC(c1c(F)cccc1F)N(C)C
InChIInChI=1S/C20H30F2N6/c1-14-12-15(2)28(26-14)11-7-10-24-20(23-3)25-13-18(27(4)5)19-16(21)8-6-9-17(19)22/h6,8-9,12,18H,7,10-11,13H2,1-5H3,(H2,23,24,25)
InChIKeyCUTHEHIGGSZAFP-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.64
Rot. Bonds8

About 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine

1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine (PubChem CID 111795259) has the molecular formula C20H30F2N6 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
PubChem CID111795259
Molecular FormulaC20H30F2N6
Molecular Weight392.50 g/mol
Exact Mass392.25
IUPAC Name1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCC(c1c(F)cccc1F)N(C)C
InChIInChI=1S/C20H30F2N6/c1-14-12-15(2)28(26-14)11-7-10-24-20(23-3)25-13-18(27(4)5)19-16(21)8-6-9-17(19)22/h6,8-9,12,18H,7,10-11,13H2,1-5H3,(H2,23,24,25)
InChIKeyCUTHEHIGGSZAFP-UHFFFAOYSA-N
XLogP2.64
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
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-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111011015
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine
CID 111968757
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280307
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111279884
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111714283
1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278440
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794045
1-[[3-(dimethylamino)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111281007
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111965653
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 111279153

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine (CID 111795259) is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine is C/N=C(\NCCCn1nc(C)cc1C)NCC(c1c(F)cccc1F)N(C)C.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The InChIKey is CUTHEHIGGSZAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N6/c1-14-12-15(2)28(26-14)11-7-10-24-20(23-3)25-13-18(27(4)5)19-16(21)8-6-9-17(19)22/h6,8-9,12,18H,7,10-11,13H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine has a molecular weight of 392.50 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111795259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).