1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine

C21H33FN6 — CID 111247171

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc(-n2ccnc2C)c(F)c1
InChIInChI=1S/C21H33FN6/c1-15(2)27(16(3)4)11-10-25-21(23-6)26-14-18-7-8-20(19(22)13-18)28-12-9-24-17(28)5/h7-9,12-13,15-16H,10-11,14H2,1-6H3,(H2,23,25,26)
InChIKeyWWPUDQLKWRTDBJ-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.10
Rot. Bonds8

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine

1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine (PubChem CID 111247171) has the molecular formula C21H33FN6 and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
PubChem CID111247171
Molecular FormulaC21H33FN6
Molecular Weight388.54 g/mol
Exact Mass388.28
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc(-n2ccnc2C)c(F)c1
InChIInChI=1S/C21H33FN6/c1-15(2)27(16(3)4)11-10-25-21(23-6)26-14-18-7-8-20(19(22)13-18)28-12-9-24-17(28)5/h7-9,12-13,15-16H,10-11,14H2,1-6H3,(H2,23,25,26)
InChIKeyWWPUDQLKWRTDBJ-UHFFFAOYSA-N
XLogP3.10
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.10
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-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135517
1-(3-ethoxy-4-methylpentyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111718108
1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111944435
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183053
tert-butyl N-[2-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884201
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947902
tert-butyl N-[3-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886393
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377076
tert-butyl N-[3-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886392
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871343
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387356
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111247344

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine (CID 111247171) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine is C/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc(-n2ccnc2C)c(F)c1.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
The InChIKey is WWPUDQLKWRTDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN6/c1-15(2)27(16(3)4)11-10-25-21(23-6)26-14-18-7-8-20(19(22)13-18)28-12-9-24-17(28)5/h7-9,12-13,15-16H,10-11,14H2,1-6H3,(H2,23,25,26).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine has a molecular weight of 388.54 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111247171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).